5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide

C22H19ClN2O2S — CID 4506502

IUPAC5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)C=Cc2ccccc2Cl)c1C(N)=O
InChIInChI=1S/C22H19ClN2O2S/c1-14-18(13-15-7-3-2-4-8-15)28-22(20(14)21(24)27)25-19(26)12-11-16-9-5-6-10-17(16)23/h2-12H,13H2,1H3,(H2,24,27)(H,25,26)
InChIKeyFXKVAWAIMXCOIV-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.05
Rot. Bonds6

About 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide

5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide (PubChem CID 4506502) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
PubChem CID4506502
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)C=Cc2ccccc2Cl)c1C(N)=O
InChIInChI=1S/C22H19ClN2O2S/c1-14-18(13-15-7-3-2-4-8-15)28-22(20(14)21(24)27)25-19(26)12-11-16-9-5-6-10-17(16)23/h2-12H,13H2,1H3,(H2,24,27)(H,25,26)
InChIKeyFXKVAWAIMXCOIV-UHFFFAOYSA-N
XLogP5.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 1178231
5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1303900
5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1276315
5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1192055
ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 7521135
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
CID 1016213
5-benzyl-4-methyl-2-(tetradecanoylamino)thiophene-3-carboxamide
CID 54789656
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate
CID 4078615
2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43950319

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide (CID 4506502) is 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=O)C=Cc2ccccc2Cl)c1C(N)=O.
What is the InChIKey of 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The InChIKey is FXKVAWAIMXCOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-14-18(13-15-7-3-2-4-8-15)28-22(20(14)21(24)27)25-19(26)12-11-16-9-5-6-10-17(16)23/h2-12H,13H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide has a molecular weight of 410.93 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 4506502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).