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

C28H35N5O5S2 — CID 4533655

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

ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4533655) has the molecular formula C28H35N5O5S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4533655
• Molecular Formula: C28H35N5O5S2
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.21
• IUPAC Name: ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCCCn1c(CNC(=O)c2ccccc2OC)nnc1SC(C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2
• InChI: InChI=1S/C28H35N5O5S2/c1-5-7-15-33-22(16-29-25(35)18-11-8-9-13-20(18)37-4)31-32-28(33)39-17(3)24(34)30-26-23(27(36)38-6-2)19-12-10-14-21(19)40-26/h8-9,11,13,17H,5-7,10,12,14-16H2,1-4H3,(H,29,35)(H,30,34)
• InChIKey: XKHUCXGRGXQCAI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4533655) is ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCCCn1c(CNC(=O)c2ccccc2OC)nnc1SC(C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2.

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

The InChIKey is XKHUCXGRGXQCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S2/c1-5-7-15-33-22(16-29-25(35)18-11-8-9-13-20(18)37-4)31-32-28(33)39-17(3)24(34)30-26-23(27(36)38-6-2)19-12-10-14-21(19)40-26/h8-9,11,13,17H,5-7,10,12,14-16H2,1-4H3,(H,29,35)(H,30,34).

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

ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 585.75 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4533655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).