ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C31H41N5O6S2 — CID 99657409

About ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 99657409) has the molecular formula C31H41N5O6S2 and a molecular weight of 643.83 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 99657409
• Molecular Formula: C31H41N5O6S2
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.25
• IUPAC Name: ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2
• InChI: InChI=1S/C31H41N5O6S2/c1-6-8-16-36-25(18-32-28(38)20-14-15-22(40-4)23(17-20)41-5)34-35-31(36)43-19(3)27(37)33-29-26(30(39)42-7-2)21-12-10-9-11-13-24(21)44-29/h14-15,17,19H,6-13,16,18H2,1-5H3,(H,32,38)(H,33,37)/t19-/m1/s1
• InChIKey: LFPPWPKCKLWYCD-LJQANCHMSA-N
• XLogP: 5.65
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 99657409) is ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2.

What is the InChIKey of ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is LFPPWPKCKLWYCD-LJQANCHMSA-N. The full InChI is InChI=1S/C31H41N5O6S2/c1-6-8-16-36-25(18-32-28(38)20-14-15-22(40-4)23(17-20)41-5)34-35-31(36)43-19(3)27(37)33-29-26(30(39)42-7-2)21-12-10-9-11-13-24(21)44-29/h14-15,17,19H,6-13,16,18H2,1-5H3,(H,32,38)(H,33,37)/t19-/m1/s1.

What are the key properties of ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 643.83 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 99657409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).