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

C30H31N5O4S2 — CID 4110693

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

ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4110693) has the molecular formula C30H31N5O4S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4110693
• Molecular Formula: C30H31N5O4S2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.18
• IUPAC Name: ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2-c2cccc(C)c2)sc2c1CCC2
• InChI: InChI=1S/C30H31N5O4S2/c1-4-39-29(38)26-22-12-7-13-23(22)41-28(26)32-25(36)17-40-30-34-33-24(35(30)21-11-6-9-19(3)15-21)16-31-27(37)20-10-5-8-18(2)14-20/h5-6,8-11,14-15H,4,7,12-13,16-17H2,1-3H3,(H,31,37)(H,32,36)
• InChIKey: CNPSTJMWMRSPPG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4110693) is ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-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)c3cccc(C)c3)n2-c2cccc(C)c2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is CNPSTJMWMRSPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S2/c1-4-39-29(38)26-22-12-7-13-23(22)41-28(26)32-25(36)17-40-30-34-33-24(35(30)21-11-6-9-19(3)15-21)16-31-27(37)20-10-5-8-18(2)14-20/h5-6,8-11,14-15H,4,7,12-13,16-17H2,1-3H3,(H,31,37)(H,32,36).

What are the key properties of ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 589.74 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4110693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).