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

C29H34N2O4S — CID 26874874

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

(6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26874874) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26874874
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cccc(C=Nc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CC[C@H](C(C)(C)C)C3)c1
• InChI: InChI=1S/C29H34N2O4S/c1-29(2,3)19-10-12-22-25(15-19)36-28(30-17-18-8-7-9-20(14-18)33-4)26(22)27(32)31-23-16-21(34-5)11-13-24(23)35-6/h7-9,11,13-14,16-17,19H,10,12,15H2,1-6H3,(H,31,32)/t19-/m0/s1
• InChIKey: NGNUXZRGJNALRK-IBGZPJMESA-N
• XLogP: 6.93
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
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-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26874874) is (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cccc(C=Nc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CC[C@H](C(C)(C)C)C3)c1.

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

The InChIKey is NGNUXZRGJNALRK-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-29(2,3)19-10-12-22-25(15-19)36-28(30-17-18-8-7-9-20(14-18)33-4)26(22)27(32)31-23-16-21(34-5)11-13-24(23)35-6/h7-9,11,13-14,16-17,19H,10,12,15H2,1-6H3,(H,31,32)/t19-/m0/s1.

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

(6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26874874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).