6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H26Cl2N2O2S — CID 4151761

IUPAC6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C26H26Cl2N2O2S/c1-26(2,3)16-10-13-18-21(14-16)33-25(30-23(31)15-8-11-17(27)12-9-15)22(18)24(32)29-20-7-5-4-6-19(20)28/h4-9,11-12,16H,10,13-14H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyVTNUPCHTHXDOCQ-UHFFFAOYSA-N
MW501.48 g/mol
LogP7.71
Rot. Bonds4

About 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4151761) has the molecular formula C26H26Cl2N2O2S and a molecular weight of 501.48 g/mol. Its IUPAC name is 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4151761
Molecular FormulaC26H26Cl2N2O2S
Molecular Weight501.48 g/mol
Exact Mass500.11
IUPAC Name6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C26H26Cl2N2O2S/c1-26(2,3)16-10-13-18-21(14-16)33-25(30-23(31)15-8-11-17(27)12-9-15)22(18)24(32)29-20-7-5-4-6-19(20)28/h4-9,11-12,16H,10,13-14H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyVTNUPCHTHXDOCQ-UHFFFAOYSA-N
XLogP7.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4060880
6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898915
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4607272
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5075356
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4121271
6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16722090
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4126998
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4662437

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4151761) is 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2Cl)C1.
What is the InChIKey of 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VTNUPCHTHXDOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2S/c1-26(2,3)16-10-13-18-21(14-16)33-25(30-23(31)15-8-11-17(27)12-9-15)22(18)24(32)29-20-7-5-4-6-19(20)28/h4-9,11-12,16H,10,13-14H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 501.48 g/mol, XLogP of 7.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4151761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).