(6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H36N2O3S — CID 126089604

About (6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126089604) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126089604
• Molecular Formula: C30H36N2O3S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.24
• IUPAC Name: (6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1OC(C)C
• InChI: InChI=1S/C30H36N2O3S/c1-19(2)35-24-15-12-20(16-25(24)34-6)18-31-29-27(28(33)32-22-10-8-7-9-11-22)23-14-13-21(30(3,4)5)17-26(23)36-29/h7-12,15-16,18-19,21H,13-14,17H2,1-6H3,(H,32,33)/t21-/m0/s1
• InChIKey: SEFFBKQEQAJRTF-NRFANRHFSA-N
• XLogP: 7.70
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	7.70
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-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126089604) is (6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1OC(C)C.

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

The InChIKey is SEFFBKQEQAJRTF-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-19(2)35-24-15-12-20(16-25(24)34-6)18-31-29-27(28(33)32-22-10-8-7-9-11-22)23-14-13-21(30(3,4)5)17-26(23)36-29/h7-12,15-16,18-19,21H,13-14,17H2,1-6H3,(H,32,33)/t21-/m0/s1.

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

(6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 504.70 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126089604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).