ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C23H20ClN3O3S2 — CID 23903486

IUPACethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C23H20ClN3O3S2/c1-3-30-22(29)20-15(14-6-4-5-7-16(14)24)11-31-21(20)27-19(28)12-32-23-25-17-9-8-13(2)10-18(17)26-23/h4-11H,3,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyZGBPOFUFHFJRAP-UHFFFAOYSA-N
MW486.02 g/mol
LogP6.16
Rot. Bonds7

About ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 23903486) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID23903486
Molecular FormulaC23H20ClN3O3S2
Molecular Weight486.02 g/mol
Exact Mass485.06
IUPAC Nameethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C23H20ClN3O3S2/c1-3-30-22(29)20-15(14-6-4-5-7-16(14)24)11-31-21(20)27-19(28)12-32-23-25-17-9-8-13(2)10-18(17)26-23/h4-11H,3,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyZGBPOFUFHFJRAP-UHFFFAOYSA-N
XLogP6.16
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2354399
ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 136685971
ethyl 6-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17262990
ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3273887
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] furan-3-carboxylate
CID 46649168
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031853
ethyl 4-(2-chlorophenyl)-2-[[2-(2-hydroxy-2-phenylacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23761318
ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2448230
ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3167301
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2172545
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1117418

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 23903486) is ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is ZGBPOFUFHFJRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-3-30-22(29)20-15(14-6-4-5-7-16(14)24)11-31-21(20)27-19(28)12-32-23-25-17-9-8-13(2)10-18(17)26-23/h4-11H,3,12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 486.02 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 23903486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).