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

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

(6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126097756) has the molecular formula C26H28Br2N2O3S and a molecular weight of 608.40 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	126097756
Molecular Formula	C26H28Br2N2O3S
Molecular Weight	608.40 g/mol
Exact Mass	606.02
IUPAC Name	(6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	COc1c(Br)cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1Br
InChI	InChI=1S/C26H28Br2N2O3S/c1-26(2,3)16-7-8-18-21(12-16)34-25(22(18)24(31)29-14-17-6-5-9-33-17)30-13-15-10-19(27)23(32-4)20(28)11-15/h5-6,9-11,13,16H,7-8,12,14H2,1-4H3,(H,29,31)/t16-/m1/s1
InChIKey	QGHDELXKVRCAIK-MRXNPFEDSA-N
XLogP	7.71
TPSA	63.83 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.40
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126097756) is (6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)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-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1c(Br)cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1Br.

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

The InChIKey is QGHDELXKVRCAIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28Br2N2O3S/c1-26(2,3)16-7-8-18-21(12-16)34-25(22(18)24(31)29-14-17-6-5-9-33-17)30-13-15-10-19(27)23(32-4)20(28)11-15/h5-6,9-11,13,16H,7-8,12,14H2,1-4H3,(H,29,31)/t16-/m1/s1.

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

(6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 608.40 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126097756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).