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

C32H33FN2O3S — CID 126083496

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

(6S)-6-tert-butyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126083496) has the molecular formula C32H33FN2O3S and a molecular weight of 544.69 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126083496
• Molecular Formula: C32H33FN2O3S
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.22
• IUPAC Name: (6S)-6-tert-butyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccccc3OCc3ccccc3F)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C32H33FN2O3S/c1-32(2,3)23-14-15-25-28(17-23)39-31(29(25)30(36)34-19-24-11-8-16-37-24)35-18-21-9-5-7-13-27(21)38-20-22-10-4-6-12-26(22)33/h4-13,16,18,23H,14-15,17,19-20H2,1-3H3,(H,34,36)/t23-/m0/s1
• InChIKey: DHAQFXVSXQJLGD-QHCPKHFHSA-N
• XLogP: 7.89
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	7.89
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-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126083496) is (6S)-6-tert-butyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccccc3OCc3ccccc3F)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is DHAQFXVSXQJLGD-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H33FN2O3S/c1-32(2,3)23-14-15-25-28(17-23)39-31(29(25)30(36)34-19-24-11-8-16-37-24)35-18-21-9-5-7-13-27(21)38-20-22-10-4-6-12-26(22)33/h4-13,16,18,23H,14-15,17,19-20H2,1-3H3,(H,34,36)/t23-/m0/s1.

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

(6S)-6-tert-butyl-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 544.69 g/mol, XLogP of 7.89, 8 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-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126083496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).