ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C30H37N5O4S2 — CID 4248107

IUPACethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c(C)c3)n2C2CCCCC2)sc2c1CCC2
InChIInChI=1S/C30H37N5O4S2/c1-4-39-29(38)26-22-11-8-12-23(22)41-28(26)32-25(36)17-40-30-34-33-24(35(30)21-9-6-5-7-10-21)16-31-27(37)20-14-13-18(2)19(3)15-20/h13-15,21H,4-12,16-17H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyHBFSBUPTXFDCQW-UHFFFAOYSA-N
MW595.79 g/mol
LogP5.79
Rot. Bonds10

About ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4248107) has the molecular formula C30H37N5O4S2 and a molecular weight of 595.79 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4248107
Molecular FormulaC30H37N5O4S2
Molecular Weight595.79 g/mol
Exact Mass595.23
IUPAC Nameethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c(C)c3)n2C2CCCCC2)sc2c1CCC2
InChIInChI=1S/C30H37N5O4S2/c1-4-39-29(38)26-22-11-8-12-23(22)41-28(26)32-25(36)17-40-30-34-33-24(35(30)21-9-6-5-7-10-21)16-31-27(37)20-14-13-18(2)19(3)15-20/h13-15,21H,4-12,16-17H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyHBFSBUPTXFDCQW-UHFFFAOYSA-N
XLogP5.79
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,5-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3638182
ethyl 2-[[2-[[4-cyclohexyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4520087
ethyl 2-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5079083
ethyl 2-[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3424965
ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4985729
ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4125573
ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5064295
ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5067365
ethyl 2-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5072950
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4080105
ethyl 2-[[(2S)-2-[[4-butyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4248107) is ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c(C)c3)n2C2CCCCC2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is HBFSBUPTXFDCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S2/c1-4-39-29(38)26-22-11-8-12-23(22)41-28(26)32-25(36)17-40-30-34-33-24(35(30)21-9-6-5-7-10-21)16-31-27(37)20-14-13-18(2)19(3)15-20/h13-15,21H,4-12,16-17H2,1-3H3,(H,31,37)(H,32,36).
What are the key properties of ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 595.79 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-cyclohexyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4248107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).