N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

C26H21ClN2O2S2 — CID 18906340

IUPACN-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C(Sc1cccc(NC(=O)c2cccs2)c1)c1ccccc1
InChIInChI=1S/C26H21ClN2O2S2/c1-17-21(27)12-6-13-22(17)29-26(31)24(18-8-3-2-4-9-18)33-20-11-5-10-19(16-20)28-25(30)23-14-7-15-32-23/h2-16,24H,1H3,(H,28,30)(H,29,31)
InChIKeyZMKIPYSLYLEFSY-UHFFFAOYSA-N
MW493.05 g/mol
LogP7.43
Rot. Bonds7

About N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906340) has the molecular formula C26H21ClN2O2S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906340
Molecular FormulaC26H21ClN2O2S2
Molecular Weight493.05 g/mol
Exact Mass492.07
IUPAC NameN-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C(Sc1cccc(NC(=O)c2cccs2)c1)c1ccccc1
InChIInChI=1S/C26H21ClN2O2S2/c1-17-21(27)12-6-13-22(17)29-26(31)24(18-8-3-2-4-9-18)33-20-11-5-10-19(16-20)28-25(30)23-14-7-15-32-23/h2-16,24H,1H3,(H,28,30)(H,29,31)
InChIKeyZMKIPYSLYLEFSY-UHFFFAOYSA-N
XLogP7.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906343
N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906268
N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906360
2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902308
N-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906376
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901732
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906394
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906353
2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906397
6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896344
N-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101325

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906340) is N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is Cc1c(Cl)cccc1NC(=O)C(Sc1cccc(NC(=O)c2cccs2)c1)c1ccccc1.
What is the InChIKey of N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is ZMKIPYSLYLEFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O2S2/c1-17-21(27)12-6-13-22(17)29-26(31)24(18-8-3-2-4-9-18)33-20-11-5-10-19(16-20)28-25(30)23-14-7-15-32-23/h2-16,24H,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).