(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

About (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137085818) has the molecular formula C26H25Br2ClN2O2S and a molecular weight of 624.83 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	137085818
Molecular Formula	C26H25Br2ClN2O2S
Molecular Weight	624.83 g/mol
Exact Mass	621.97
IUPAC Name	(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Br)cc(Br)c3O)c2C(=O)Nc2ccc(Cl)cc2)C1
InChI	InChI=1S/C26H25Br2ClN2O2S/c1-26(2,3)15-4-9-19-21(11-15)34-25(30-13-14-10-16(27)12-20(28)23(14)32)22(19)24(33)31-18-7-5-17(29)6-8-18/h5-8,10,12-13,15,32H,4,9,11H2,1-3H3,(H,31,33)/t15-/m0/s1
InChIKey	GVXMHSDOUIJRKH-HNNXBMFYSA-N
XLogP	8.79
TPSA	61.69 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
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 (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137085818) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Br)cc(Br)c3O)c2C(=O)Nc2ccc(Cl)cc2)C1.

What is the InChIKey of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is GVXMHSDOUIJRKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25Br2ClN2O2S/c1-26(2,3)15-4-9-19-21(11-15)34-25(30-13-14-10-16(27)12-20(28)23(14)32)22(19)24(33)31-18-7-5-17(29)6-8-18/h5-8,10,12-13,15,32H,4,9,11H2,1-3H3,(H,31,33)/t15-/m0/s1.

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 624.83 g/mol, XLogP of 8.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137085818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).