(6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H34N2O4S — CID 126085867

About (6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126085867) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126085867
• Molecular Formula: C30H34N2O4S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.22
• IUPAC Name: (6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C#CCOc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1OCC
• InChI: InChI=1S/C30H34N2O4S/c1-6-14-36-24-13-10-20(16-25(24)34-7-2)18-32-29-27(28(33)31-19-22-9-8-15-35-22)23-12-11-21(30(3,4)5)17-26(23)37-29/h1,8-10,13,15-16,18,21H,7,11-12,14,17,19H2,2-5H3,(H,31,33)/t21-/m1/s1
• InChIKey: GJRRCVCPVDMWBY-OAQYLSRUSA-N
• XLogP: 6.58
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126085867) is (6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C#CCOc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1OCC.

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

The InChIKey is GJRRCVCPVDMWBY-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-6-14-36-24-13-10-20(16-25(24)34-7-2)18-32-29-27(28(33)31-19-22-9-8-15-35-22)23-12-11-21(30(3,4)5)17-26(23)37-29/h1,8-10,13,15-16,18,21H,7,11-12,14,17,19H2,2-5H3,(H,31,33)/t21-/m1/s1.

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

(6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126085867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).