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

C29H32N2O4S2 — CID 18911549

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

methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 18911549) has the molecular formula C29H32N2O4S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 18911549
• Molecular Formula: C29H32N2O4S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.18
• IUPAC Name: methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
• InChI: InChI=1S/C29H32N2O4S2/c1-4-23(27(33)31-28-25(29(34)35-3)22-11-6-5-7-12-24(22)37-28)36-21-10-8-9-20(17-21)30-26(32)19-15-13-18(2)14-16-19/h8-10,13-17,23H,4-7,11-12H2,1-3H3,(H,30,32)(H,31,33)
• InChIKey: AXUWEZWKDICBHR-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 18911549) is methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2.

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

The InChIKey is AXUWEZWKDICBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S2/c1-4-23(27(33)31-28-25(29(34)35-3)22-11-6-5-7-12-24(22)37-28)36-21-10-8-9-20(17-21)30-26(32)19-15-13-18(2)14-16-19/h8-10,13-17,23H,4-7,11-12H2,1-3H3,(H,30,32)(H,31,33).

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

methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 536.72 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18911549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).