ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C31H36N2O6S2 — CID 18911946

About ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 18911946) has the molecular formula C31H36N2O6S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 18911946
• Molecular Formula: C31H36N2O6S2
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.20
• IUPAC Name: ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)c3c(OC)cccc3OC)c2)sc2c1CCCCC2
• InChI: InChI=1S/C31H36N2O6S2/c1-5-24(28(34)33-30-26(31(36)39-6-2)21-14-8-7-9-17-25(21)41-30)40-20-13-10-12-19(18-20)32-29(35)27-22(37-3)15-11-16-23(27)38-4/h10-13,15-16,18,24H,5-9,14,17H2,1-4H3,(H,32,35)(H,33,34)
• InChIKey: CGDSWCYXSZVNPU-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 18911946) is ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)c3c(OC)cccc3OC)c2)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is CGDSWCYXSZVNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6S2/c1-5-24(28(34)33-30-26(31(36)39-6-2)21-14-8-7-9-17-25(21)41-30)40-20-13-10-12-19(18-20)32-29(35)27-22(37-3)15-11-16-23(27)38-4/h10-13,15-16,18,24H,5-9,14,17H2,1-4H3,(H,32,35)(H,33,34).

What are the key properties of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 596.77 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18911946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).