N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C16H17ClN2O2S — CID 2934696

IUPACN-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-10(2)14(19-15(20)13-4-3-9-22-13)16(21)18-12-7-5-11(17)6-8-12/h3-10,14H,1-2H3,(H,18,21)(H,19,20)
InChIKeyDKRGKTSRKXMGQQ-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.79
Rot. Bonds5

About N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 2934696) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID2934696
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC NameN-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-10(2)14(19-15(20)13-4-3-9-22-13)16(21)18-12-7-5-11(17)6-8-12/h3-10,14H,1-2H3,(H,18,21)(H,19,20)
InChIKeyDKRGKTSRKXMGQQ-UHFFFAOYSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51194882
[2-(4-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556880
N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 55555316
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
N-[1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46652106
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-hydroxybenzamide
CID 102165998
N-[(2S)-3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]thiophene-2-carboxamide
CID 8748790
N-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 22776740
2,4-dichloro-N-[(2S)-3-methyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 7613237
N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 41083263

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 2934696) is N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)C(NC(=O)c1cccs1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is DKRGKTSRKXMGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-10(2)14(19-15(20)13-4-3-9-22-13)16(21)18-12-7-5-11(17)6-8-12/h3-10,14H,1-2H3,(H,18,21)(H,19,20).
What are the key properties of N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 336.84 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2934696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).