N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide

C22H21ClN2O2S2 — CID 18906268

IUPACN-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H21ClN2O2S2/c1-3-19(21(26)25-18-10-5-9-17(23)14(18)2)29-16-8-4-7-15(13-16)24-22(27)20-11-6-12-28-20/h4-13,19H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeySOXCAVQMYPJIEV-UHFFFAOYSA-N
MW445.01 g/mol
LogP6.47
Rot. Bonds7

About N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906268) has the molecular formula C22H21ClN2O2S2 and a molecular weight of 445.01 g/mol. Its IUPAC name is N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906268
Molecular FormulaC22H21ClN2O2S2
Molecular Weight445.01 g/mol
Exact Mass444.07
IUPAC NameN-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H21ClN2O2S2/c1-3-19(21(26)25-18-10-5-9-17(23)14(18)2)29-16-8-4-7-15(13-16)24-22(27)20-11-6-12-28-20/h4-13,19H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeySOXCAVQMYPJIEV-UHFFFAOYSA-N
XLogP6.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906340
methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate
CID 18906305
N-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298780
N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905404
N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307189
N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306037
N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313813
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906343
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906129
N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314101
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903384

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906268) is N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide is CCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is SOXCAVQMYPJIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S2/c1-3-19(21(26)25-18-10-5-9-17(23)14(18)2)29-16-8-4-7-15(13-16)24-22(27)20-11-6-12-28-20/h4-13,19H,3H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 445.01 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).