(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H38N3O4S+ — CID 2193599

About (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2193599) has the molecular formula C27H38N3O4S+ and a molecular weight of 500.69 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2193599
• Molecular Formula: C27H38N3O4S+
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.26
• IUPAC Name: (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1
• InChI: InChI=1S/C27H37N3O4S/c1-27(2,3)17-8-10-19-22(14-17)35-26(29-23(31)16-30-12-6-7-13-30)24(19)25(32)28-20-11-9-18(33-4)15-21(20)34-5/h9,11,15,17H,6-8,10,12-14,16H2,1-5H3,(H,28,32)(H,29,31)/p+1/t17-/m1/s1
• InChIKey: BGJJMCQIYQBKCG-QGZVFWFLSA-O
• XLogP: 3.79
• TPSA: 81.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2193599) is (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1.

What is the InChIKey of (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is BGJJMCQIYQBKCG-QGZVFWFLSA-O. The full InChI is InChI=1S/C27H37N3O4S/c1-27(2,3)17-8-10-19-22(14-17)35-26(29-23(31)16-30-12-6-7-13-30)24(19)25(32)28-20-11-9-18(33-4)15-21(20)34-5/h9,11,15,17H,6-8,10,12-14,16H2,1-5H3,(H,28,32)(H,29,31)/p+1/t17-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 500.69 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2193599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).