(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H32N2O3S — CID 126092161

About (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126092161) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126092161
• Molecular Formula: C27H32N2O3S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.21
• IUPAC Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c(C)c1
• InChI: InChI=1S/C27H32N2O3S/c1-17-13-20(31-5)10-8-18(17)15-29-26-24(25(30)28-16-21-7-6-12-32-21)22-11-9-19(27(2,3)4)14-23(22)33-26/h6-8,10,12-13,15,19H,9,11,14,16H2,1-5H3,(H,28,30)/t19-/m0/s1
• InChIKey: ZLWHKJBQQGYKHK-IBGZPJMESA-N
• XLogP: 6.49
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	6.49
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-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126092161) is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c(C)c1.

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

The InChIKey is ZLWHKJBQQGYKHK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-17-13-20(31-5)10-8-18(17)15-29-26-24(25(30)28-16-21-7-6-12-32-21)22-11-9-19(27(2,3)4)14-23(22)33-26/h6-8,10,12-13,15,19H,9,11,14,16H2,1-5H3,(H,28,30)/t19-/m0/s1.

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 464.63 g/mol, XLogP of 6.49, 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-(furan-2-ylmethyl)-2-[(4-methoxy-2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126092161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).