propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C30H29ClN2O3S — CID 4644299

About propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4644299) has the molecular formula C30H29ClN2O3S and a molecular weight of 533.09 g/mol. Its IUPAC name is propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 4644299
• Molecular Formula: C30H29ClN2O3S
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.16
• IUPAC Name: propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCCCC2
• InChI: InChI=1S/C30H29ClN2O3S/c1-3-17-36-30(35)26-22-10-5-4-6-12-24(22)37-29(26)33-28(34)25-18(2)27(19-13-15-20(31)16-14-19)32-23-11-8-7-9-21(23)25/h7-9,11,13-16H,3-6,10,12,17H2,1-2H3,(H,33,34)
• InChIKey: BXHRWEWOOYVXEN-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4644299) is propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCCCC2.

What is the InChIKey of propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is BXHRWEWOOYVXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O3S/c1-3-17-36-30(35)26-22-10-5-4-6-12-24(22)37-29(26)33-28(34)25-18(2)27(19-13-15-20(31)16-14-19)32-23-11-8-7-9-21(23)25/h7-9,11,13-16H,3-6,10,12,17H2,1-2H3,(H,33,34).

What are the key properties of propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 533.09 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4644299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).