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

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126084737) has the molecular formula C33H31Cl3N2O2S and a molecular weight of 626.05 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	126084737
Molecular Formula	C33H31Cl3N2O2S
Molecular Weight	626.05 g/mol
Exact Mass	624.12
IUPAC Name	(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChI	InChI=1S/C33H31Cl3N2O2S/c1-33(2,3)22-7-14-26-29(17-22)41-32(30(26)31(39)38-24-10-8-23(34)9-11-24)37-18-20-4-12-25(13-5-20)40-19-21-6-15-27(35)28(36)16-21/h4-6,8-13,15-16,18,22H,7,14,17,19H2,1-3H3,(H,38,39)/t22-/m1/s1
InChIKey	BXLSHEGGLDTOGY-JOCHJYFZSA-N
XLogP	10.44
TPSA	50.69 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.05
LogP ≤ 5	10.44
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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126084737) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is BXLSHEGGLDTOGY-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H31Cl3N2O2S/c1-33(2,3)22-7-14-26-29(17-22)41-32(30(26)31(39)38-24-10-8-23(34)9-11-24)37-18-20-4-12-25(13-5-20)40-19-21-6-15-27(35)28(36)16-21/h4-6,8-13,15-16,18,22H,7,14,17,19H2,1-3H3,(H,38,39)/t22-/m1/s1.

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 626.05 g/mol, XLogP of 10.44, 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-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126084737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).