(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C20H22ClNO3S — CID 2284455

About (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 2284455) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 2284455
• Molecular Formula: C20H22ClNO3S
• Molecular Weight: 391.92 g/mol
• Exact Mass: 391.10
• IUPAC Name: (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)O)C1
• InChI: InChI=1S/C20H22ClNO3S/c1-20(2,3)11-8-9-13-15(10-11)26-18(16(13)19(24)25)22-17(23)12-6-4-5-7-14(12)21/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H,24,25)/t11-/m0/s1
• InChIKey: ATTHJAOCLHVNJL-NSHDSACASA-N
• XLogP: 5.50
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.92
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 2284455) is (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)O)C1.

What is the InChIKey of (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is ATTHJAOCLHVNJL-NSHDSACASA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-20(2,3)11-8-9-13-15(10-11)26-18(16(13)19(24)25)22-17(23)12-6-4-5-7-14(12)21/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H,24,25)/t11-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 391.92 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 2284455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).