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

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126099610) has the molecular formula C28H34N2O2S and a molecular weight of 462.66 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	126099610
Molecular Formula	C28H34N2O2S
Molecular Weight	462.66 g/mol
Exact Mass	462.23
IUPAC Name	(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	CC(C)c1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1
InChI	InChI=1S/C28H34N2O2S/c1-18(2)20-10-8-19(9-11-20)16-30-27-25(26(31)29-17-22-7-6-14-32-22)23-13-12-21(28(3,4)5)15-24(23)33-27/h6-11,14,16,18,21H,12-13,15,17H2,1-5H3,(H,29,31)/t21-/m1/s1
InChIKey	YKEHRCNXNUHZTK-OAQYLSRUSA-N
XLogP	7.30
TPSA	54.60 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126099610) is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)c1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1.

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

The InChIKey is YKEHRCNXNUHZTK-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34N2O2S/c1-18(2)20-10-8-19(9-11-20)16-30-27-25(26(31)29-17-22-7-6-14-32-22)23-13-12-21(28(3,4)5)15-24(23)33-27/h6-11,14,16,18,21H,12-13,15,17H2,1-5H3,(H,29,31)/t21-/m1/s1.

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 462.66 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(4-propan-2-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126099610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).