ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate

C17H16N4O2S2 — CID 2545743

IUPACethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C17H16N4O2S2/c1-3-23-16(22)14-11(10(7-18)15(19)25-14)8-24-17-20-12-5-4-9(2)6-13(12)21-17/h4-6H,3,8,19H2,1-2H3,(H,20,21)
InChIKeyKDRNKUXDTUDEMX-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.86
Rot. Bonds5

About ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 2545743) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID2545743
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Nameethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C17H16N4O2S2/c1-3-23-16(22)14-11(10(7-18)15(19)25-14)8-24-17-20-12-5-4-9(2)6-13(12)21-17/h4-6H,3,8,19H2,1-2H3,(H,20,21)
InChIKeyKDRNKUXDTUDEMX-UHFFFAOYSA-N
XLogP3.86
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate (CID 2545743) is ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is KDRNKUXDTUDEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-3-23-16(22)14-11(10(7-18)15(19)25-14)8-24-17-20-12-5-4-9(2)6-13(12)21-17/h4-6H,3,8,19H2,1-2H3,(H,20,21).
What are the key properties of ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 372.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 2545743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).