propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22ClNO3S — CID 7027674

About propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7027674) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7027674
• Molecular Formula: C20H22ClNO3S
• Molecular Weight: 391.92 g/mol
• Exact Mass: 391.10
• IUPAC Name: propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C20H22ClNO3S/c1-3-9-25-20(24)17-15-8-7-12(2)10-16(15)26-19(17)22-18(23)13-5-4-6-14(21)11-13/h4-6,11-12H,3,7-10H2,1-2H3,(H,22,23)/t12-/m0/s1
• InChIKey: HPKMRZXCDFFMGC-LBPRGKRZSA-N
• XLogP: 5.35
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.92
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7027674) is propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CC[C@H](C)C2.

What is the InChIKey of propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HPKMRZXCDFFMGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-3-9-25-20(24)17-15-8-7-12(2)10-16(15)26-19(17)22-18(23)13-5-4-6-14(21)11-13/h4-6,11-12H,3,7-10H2,1-2H3,(H,22,23)/t12-/m0/s1.

What are the key properties of propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 391.92 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7027674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).