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

C29H37N5O4S2 — CID 98229491

About 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

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 (PubChem CID 98229491) has the molecular formula C29H37N5O4S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98229491
• Molecular Formula: C29H37N5O4S2
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.23
• IUPAC Name: 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
• SMILES: CCCCn1c(CNC(=O)c2ccc(C)c(C)c2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2
• InChI: InChI=1S/C29H37N5O4S2/c1-6-8-14-34-23(16-30-26(36)20-13-12-17(3)18(4)15-20)32-33-29(34)39-19(5)25(35)31-27-24(28(37)38-7-2)21-10-9-11-22(21)40-27/h12-13,15,19H,6-11,14,16H2,1-5H3,(H,30,36)(H,31,35)/t19-/m0/s1
• InChIKey: JSAJCURFPBBKSU-IBGZPJMESA-N
• XLogP: 5.47
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCn1c(CNC(=O)c2ccc(C)c(C)c2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2.

What is the InChIKey of 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?

The InChIKey is JSAJCURFPBBKSU-IBGZPJMESA-N. The full InChI is InChI=1S/C29H37N5O4S2/c1-6-8-14-34-23(16-30-26(36)20-13-12-17(3)18(4)15-20)32-33-29(34)39-19(5)25(35)31-27-24(28(37)38-7-2)21-10-9-11-22(21)40-27/h12-13,15,19H,6-11,14,16H2,1-5H3,(H,30,36)(H,31,35)/t19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 583.78 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98229491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).