CC1=C(N=CN1)CSCCNC(=C(C#N)C(=O)OC)NCC#C
Name: methyl 2-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enoate
SMILES: CC1=C(N=CN1)CSCCNC(=C(C#N)C(=O)OC)NCC#C

Molecular Processing

Molecular formula
C15H19N5O2S
Molecular weight
333.42
Exact mass
333.1259
XLogP
0.67
TPSA
102.83
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
9
Heavy atoms
23
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.4
Molar refractivity
88.98

Supplementary Information

InChIKey: FHXVYSMEWQCMPS-UHFFFAOYSA-N
Synonyme
SCHEMBL11448973FHXVYSMEWQCMPS-UHFFFAOYSA-N1-carbomethoxy-1-cyano-2-(2-propynylamino)-2-{2-[(4-methyl-1H-imidazol-5-yl)methylthio]ethylamino}ethylene
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