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

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126091870) has the molecular formula C27H27Br2ClN2O2S and a molecular weight of 638.85 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)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-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	126091870
Molecular Formula	C27H27Br2ClN2O2S
Molecular Weight	638.85 g/mol
Exact Mass	635.98
IUPAC Name	(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	COc1c(Br)cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1Br
InChI	InChI=1S/C27H27Br2ClN2O2S/c1-27(2,3)16-5-10-19-22(13-16)35-26(23(19)25(33)32-18-8-6-17(30)7-9-18)31-14-15-11-20(28)24(34-4)21(29)12-15/h6-9,11-12,14,16H,5,10,13H2,1-4H3,(H,32,33)/t16-/m0/s1
InChIKey	XEQORNNPXIQYNN-INIZCTEOSA-N
XLogP	9.09
TPSA	50.69 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	9.09
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 (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)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-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126091870) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)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-4-methoxyphenyl)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-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1c(Br)cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1Br.

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

The InChIKey is XEQORNNPXIQYNN-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27Br2ClN2O2S/c1-27(2,3)16-5-10-19-22(13-16)35-26(23(19)25(33)32-18-8-6-17(30)7-9-18)31-14-15-11-20(28)24(34-4)21(29)12-15/h6-9,11-12,14,16H,5,10,13H2,1-4H3,(H,32,33)/t16-/m0/s1.

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 638.85 g/mol, XLogP of 9.09, 5 rotatable bonds, 1 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-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126091870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).