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

C28H31ClN2O3S — CID 41271143

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

(6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 41271143) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 41271143
• Molecular Formula: C28H31ClN2O3S
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.17
• IUPAC Name: (6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(OC)c(Cl)c2)CC[C@H](C(C)(C)C)C3)cc1
• InChI: InChI=1S/C28H31ClN2O3S/c1-28(2,3)18-8-12-21-24(14-18)35-27(30-16-17-6-10-20(33-4)11-7-17)25(21)26(32)31-19-9-13-23(34-5)22(29)15-19/h6-7,9-11,13,15-16,18H,8,12,14H2,1-5H3,(H,31,32)/t18-/m0/s1
• InChIKey: KQGBWKJJTRVWEE-SFHVURJKSA-N
• XLogP: 7.57
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 41271143) is (6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(OC)c(Cl)c2)CC[C@H](C(C)(C)C)C3)cc1.

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

The InChIKey is KQGBWKJJTRVWEE-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-28(2,3)18-8-12-21-24(14-18)35-27(30-16-17-6-10-20(33-4)11-7-17)25(21)26(32)31-19-9-13-23(34-5)22(29)15-19/h6-7,9-11,13,15-16,18H,8,12,14H2,1-5H3,(H,31,32)/t18-/m0/s1.

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

(6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 511.09 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 41271143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).