2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide

C21H19ClN2O2S2 — CID 55571886

IUPAC2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCSc2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C21H19ClN2O2S2/c1-13-18(14-5-3-2-4-6-14)19(20(23)26)21(28-13)24-17(25)11-12-27-16-9-7-15(22)8-10-16/h2-10H,11-12H2,1H3,(H2,23,26)(H,24,25)
InChIKeySGCRFLLSBNWFCG-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.60
Rot. Bonds7

About 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide

2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide (PubChem CID 55571886) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
PubChem CID55571886
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC Name2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCSc2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C21H19ClN2O2S2/c1-13-18(14-5-3-2-4-6-14)19(20(23)26)21(28-13)24-17(25)11-12-27-16-9-7-15(22)8-10-16/h2-10H,11-12H2,1H3,(H2,23,26)(H,24,25)
InChIKeySGCRFLLSBNWFCG-UHFFFAOYSA-N
XLogP5.60
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55774775
2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572331
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16833059
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
(6S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545714
(6R)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545709
6-benzyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833053
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571676
trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 995599

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide (CID 55571886) is 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide is Cc1sc(NC(=O)CCSc2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
The InChIKey is SGCRFLLSBNWFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-13-18(14-5-3-2-4-6-14)19(20(23)26)21(28-13)24-17(25)11-12-27-16-9-7-15(22)8-10-16/h2-10H,11-12H2,1H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 55571886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).