2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H24Cl2N2O2S — CID 3470563

IUPAC2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(Cl)ccc3Cl)c2C(N)=O)C1
InChIInChI=1S/C21H24Cl2N2O2S/c1-4-21(2,3)11-5-7-13-16(9-11)28-20(17(13)18(24)26)25-19(27)14-10-12(22)6-8-15(14)23/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,24,26)(H,25,27)
InChIKeyLAFUVSHKDNPRAE-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.95
Rot. Bonds5

About 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3470563) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3470563
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC Name2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(Cl)ccc3Cl)c2C(N)=O)C1
InChIInChI=1S/C21H24Cl2N2O2S/c1-4-21(2,3)11-5-7-13-16(9-11)28-20(17(13)18(24)26)25-19(27)14-10-12(22)6-8-15(14)23/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,24,26)(H,25,27)
InChIKeyLAFUVSHKDNPRAE-UHFFFAOYSA-N
XLogP5.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5183528
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4093812
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
ethyl 6-tert-butyl-2-[(2,5-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4619022
2-[(3-methylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5015753
(6R)-2-[(3,4-dimethoxybenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27526841
(6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1070335
N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40571332
2-(2,2-dimethylpropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3309270
2-(3-chloropropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4156399
(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1008935

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3470563) is 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(Cl)ccc3Cl)c2C(N)=O)C1.
What is the InChIKey of 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LAFUVSHKDNPRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-4-21(2,3)11-5-7-13-16(9-11)28-20(17(13)18(24)26)25-19(27)14-10-12(22)6-8-15(14)23/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,24,26)(H,25,27).
What are the key properties of 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 439.41 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3470563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).