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

C30H33N3O2S — CID 126084098

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-prop-2-enylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126084098) has the molecular formula C30H33N3O2S and a molecular weight of 499.68 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-prop-2-enylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-prop-2-enylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126084098
• Molecular Formula: C30H33N3O2S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.23
• IUPAC Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-prop-2-enylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C=CCn1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c2ccccc21
• InChI: InChI=1S/C30H33N3O2S/c1-5-14-33-19-20(23-10-6-7-11-25(23)33)17-32-29-27(28(34)31-18-22-9-8-15-35-22)24-13-12-21(30(2,3)4)16-26(24)36-29/h5-11,15,17,19,21H,1,12-14,16,18H2,2-4H3,(H,31,34)/t21-/m1/s1
• InChIKey: FZFVGEVCRHRJBG-OAQYLSRUSA-N
• XLogP: 7.31
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-prop-2-enylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126084098) is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-prop-2-enylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-prop-2-enylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCn1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c2ccccc21.

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

The InChIKey is FZFVGEVCRHRJBG-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33N3O2S/c1-5-14-33-19-20(23-10-6-7-11-25(23)33)17-32-29-27(28(34)31-18-22-9-8-15-35-22)24-13-12-21(30(2,3)4)16-26(24)36-29/h5-11,15,17,19,21H,1,12-14,16,18H2,2-4H3,(H,31,34)/t21-/m1/s1.

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-prop-2-enylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 499.68 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(1-prop-2-enylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126084098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).