(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H31ClN2O4S — CID 137085861

About (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137085861) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 137085861
• Molecular Formula: C28H31ClN2O4S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.17
• IUPAC Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc(OC)c1O
• InChI: InChI=1S/C28H31ClN2O4S/c1-28(2,3)17-6-11-20-23(14-17)36-27(24(20)26(33)31-19-9-7-18(29)8-10-19)30-15-16-12-21(34-4)25(32)22(13-16)35-5/h7-10,12-13,15,17,32H,6,11,14H2,1-5H3,(H,31,33)/t17-/m0/s1
• InChIKey: JRJRWQHEIBVQJR-KRWDZBQOSA-N
• XLogP: 7.28
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137085861) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc(OC)c1O.

What is the InChIKey of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is JRJRWQHEIBVQJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-28(2,3)17-6-11-20-23(14-17)36-27(24(20)26(33)31-19-9-7-18(29)8-10-19)30-15-16-12-21(34-4)25(32)22(13-16)35-5/h7-10,12-13,15,17,32H,6,11,14H2,1-5H3,(H,31,33)/t17-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 527.09 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137085861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).