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

C22H21ClN2O2S — CID 55774775

IUPAC2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCCc2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C22H21ClN2O2S/c1-14-19(16-7-3-2-4-8-16)20(21(24)27)22(28-14)25-18(26)9-5-6-15-10-12-17(23)13-11-15/h2-4,7-8,10-13H,5-6,9H2,1H3,(H2,24,27)(H,25,26)
InChIKeyUFMYDYNUAVMZOW-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.44
Rot. Bonds7

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

2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide (PubChem CID 55774775) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
PubChem CID55774775
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCCc2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C22H21ClN2O2S/c1-14-19(16-7-3-2-4-8-16)20(21(24)27)22(28-14)25-18(26)9-5-6-15-10-12-17(23)13-11-15/h2-4,7-8,10-13H,5-6,9H2,1H3,(H2,24,27)(H,25,26)
InChIKeyUFMYDYNUAVMZOW-UHFFFAOYSA-N
XLogP5.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572331
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571886
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571557
2-[[2-(4-chlorophenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 692952
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571676
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55572668
2-[(5-bromothiophene-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572335

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide (CID 55774775) is 2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide is Cc1sc(NC(=O)CCCc2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
The InChIKey is UFMYDYNUAVMZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-14-19(16-7-3-2-4-8-16)20(21(24)27)22(28-14)25-18(26)9-5-6-15-10-12-17(23)13-11-15/h2-4,7-8,10-13H,5-6,9H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of 2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide?
2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide has a molecular weight of 412.94 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 55774775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).