(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

About (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137027243) has the molecular formula C28H28ClN3OS and a molecular weight of 490.07 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	137027243
Molecular Formula	C28H28ClN3OS
Molecular Weight	490.07 g/mol
Exact Mass	489.16
IUPAC Name	(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3c[nH]c4ccccc34)c2C(=O)Nc2ccc(Cl)cc2)C1
InChI	InChI=1S/C28H28ClN3OS/c1-28(2,3)18-8-13-22-24(14-18)34-27(25(22)26(33)32-20-11-9-19(29)10-12-20)31-16-17-15-30-23-7-5-4-6-21(17)23/h4-7,9-12,15-16,18,30H,8,13-14H2,1-3H3,(H,32,33)/t18-/m1/s1
InChIKey	MZCZRHRWRVMPAG-GOSISDBHSA-N
XLogP	8.04
TPSA	57.25 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.07
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137027243) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3c[nH]c4ccccc34)c2C(=O)Nc2ccc(Cl)cc2)C1.

What is the InChIKey of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is MZCZRHRWRVMPAG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28ClN3OS/c1-28(2,3)18-8-13-22-24(14-18)34-27(25(22)26(33)32-20-11-9-19(29)10-12-20)31-16-17-15-30-23-7-5-4-6-21(17)23/h4-7,9-12,15-16,18,30H,8,13-14H2,1-3H3,(H,32,33)/t18-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 490.07 g/mol, XLogP of 8.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137027243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).