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

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

(6R)-6-tert-butyl-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126098100) has the molecular formula C34H34Cl2N2O3S and a molecular weight of 621.63 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6R)-6-tert-butyl-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	126098100
Molecular Formula	C34H34Cl2N2O3S
Molecular Weight	621.63 g/mol
Exact Mass	620.17
IUPAC Name	(6R)-6-tert-butyl-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C34H34Cl2N2O3S/c1-34(2,3)23-12-13-25-30(18-23)42-33(31(25)32(39)38-24-8-6-5-7-9-24)37-19-21-11-15-28(29(17-21)40-4)41-20-22-10-14-26(35)27(36)16-22/h5-11,14-17,19,23H,12-13,18,20H2,1-4H3,(H,38,39)/t23-/m1/s1
InChIKey	RRXYRHOIBWLTMW-HSZRJFAPSA-N
XLogP	9.80
TPSA	59.92 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126098100) is (6R)-6-tert-butyl-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is RRXYRHOIBWLTMW-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H34Cl2N2O3S/c1-34(2,3)23-12-13-25-30(18-23)42-33(31(25)32(39)38-24-8-6-5-7-9-24)37-19-21-11-15-28(29(17-21)40-4)41-20-22-10-14-26(35)27(36)16-22/h5-11,14-17,19,23H,12-13,18,20H2,1-4H3,(H,38,39)/t23-/m1/s1.

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

(6R)-6-tert-butyl-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 621.63 g/mol, XLogP of 9.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126098100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).