(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

About (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126086632) has the molecular formula C33H32Cl2N2O2S and a molecular weight of 591.60 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	126086632
Molecular Formula	C33H32Cl2N2O2S
Molecular Weight	591.60 g/mol
Exact Mass	590.16
IUPAC Name	(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(OCc4cccc(Cl)c4)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChI	InChI=1S/C33H32Cl2N2O2S/c1-33(2,3)23-9-16-28-29(18-23)40-32(30(28)31(38)37-26-12-10-24(34)11-13-26)36-19-21-7-14-27(15-8-21)39-20-22-5-4-6-25(35)17-22/h4-8,10-15,17,19,23H,9,16,18,20H2,1-3H3,(H,37,38)/t23-/m1/s1
InChIKey	MQDQHOQYCQMWEE-HSZRJFAPSA-N
XLogP	9.79
TPSA	50.69 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	9.79
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-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126086632) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(OCc4cccc(Cl)c4)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is MQDQHOQYCQMWEE-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H32Cl2N2O2S/c1-33(2,3)23-9-16-28-29(18-23)40-32(30(28)31(38)37-26-12-10-24(34)11-13-26)36-19-21-7-14-27(15-8-21)39-20-22-5-4-6-25(35)17-22/h4-8,10-15,17,19,23H,9,16,18,20H2,1-3H3,(H,37,38)/t23-/m1/s1.

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 591.60 g/mol, XLogP of 9.79, 7 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-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126086632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).