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

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

(6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126087672) has the molecular formula C33H31Cl3N2O2S and a molecular weight of 626.05 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	126087672
Molecular Formula	C33H31Cl3N2O2S
Molecular Weight	626.05 g/mol
Exact Mass	624.12
IUPAC Name	(6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Cl)ccc3OCc3ccc(Cl)c(Cl)c3)c2C(=O)Nc2ccccc2)C1
InChI	InChI=1S/C33H31Cl3N2O2S/c1-33(2,3)22-10-12-25-29(17-22)41-32(30(25)31(39)38-24-7-5-4-6-8-24)37-18-21-16-23(34)11-14-28(21)40-19-20-9-13-26(35)27(36)15-20/h4-9,11,13-16,18,22H,10,12,17,19H2,1-3H3,(H,38,39)/t22-/m0/s1
InChIKey	NNCMDMJJXAUUCV-QFIPXVFZSA-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 (6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126087672) is (6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Cl)ccc3OCc3ccc(Cl)c(Cl)c3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is NNCMDMJJXAUUCV-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H31Cl3N2O2S/c1-33(2,3)22-10-12-25-29(17-22)41-32(30(25)31(39)38-24-7-5-4-6-8-24)37-18-21-16-23(34)11-14-28(21)40-19-20-9-13-26(35)27(36)15-20/h4-9,11,13-16,18,22H,10,12,17,19H2,1-3H3,(H,38,39)/t22-/m0/s1.

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

(6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-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 (6S)-6-tert-butyl-2-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126087672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).