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

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126086436) has the molecular formula C35H33Cl2N3OS and a molecular weight of 614.64 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	126086436
Molecular Formula	C35H33Cl2N3OS
Molecular Weight	614.64 g/mol
Exact Mass	613.17
IUPAC Name	(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cn(Cc4cccc(Cl)c4)c4ccccc34)c2C(=O)Nc2ccc(Cl)cc2)C1
InChI	InChI=1S/C35H33Cl2N3OS/c1-35(2,3)24-11-16-29-31(18-24)42-34(32(29)33(41)39-27-14-12-25(36)13-15-27)38-19-23-21-40(30-10-5-4-9-28(23)30)20-22-7-6-8-26(37)17-22/h4-10,12-15,17,19,21,24H,11,16,18,20H2,1-3H3,(H,39,41)/t24-/m1/s1
InChIKey	HPIDDCABRFAIRT-XMMPIXPASA-N
XLogP	10.21
TPSA	46.39 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.64
LogP ≤ 5	10.21
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-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126086436) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cn(Cc4cccc(Cl)c4)c4ccccc34)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is HPIDDCABRFAIRT-XMMPIXPASA-N. The full InChI is InChI=1S/C35H33Cl2N3OS/c1-35(2,3)24-11-16-29-31(18-24)42-34(32(29)33(41)39-27-14-12-25(36)13-15-27)38-19-23-21-40(30-10-5-4-9-28(23)30)20-22-7-6-8-26(37)17-22/h4-10,12-15,17,19,21,24H,11,16,18,20H2,1-3H3,(H,39,41)/t24-/m1/s1.

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 614.64 g/mol, XLogP of 10.21, 6 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-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126086436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).