(6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H30N2O4S — CID 126093005

About (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126093005) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126093005
• Molecular Formula: C27H30N2O4S
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.19
• IUPAC Name: (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc4c(c3)OCCO4)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C27H30N2O4S/c1-27(2,3)18-7-8-20-23(14-18)34-26(24(20)25(30)28-16-19-5-4-10-31-19)29-15-17-6-9-21-22(13-17)33-12-11-32-21/h4-6,9-10,13,15,18H,7-8,11-12,14,16H2,1-3H3,(H,28,30)/t18-/m0/s1
• InChIKey: AFHLPIATSWPIRF-SFHVURJKSA-N
• XLogP: 5.94
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	5.94
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-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126093005) is (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc4c(c3)OCCO4)c2C(=O)NCc2ccco2)C1.

What is the InChIKey of (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is AFHLPIATSWPIRF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-27(2,3)18-7-8-20-23(14-18)34-26(24(20)25(30)28-16-19-5-4-10-31-19)29-15-17-6-9-21-22(13-17)33-12-11-32-21/h4-6,9-10,13,15,18H,7-8,11-12,14,16H2,1-3H3,(H,28,30)/t18-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126093005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).