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

C22H19FN2O2S — CID 1303900

IUPAC5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)C=Cc2ccc(F)cc2)c1C(N)=O
InChIInChI=1S/C22H19FN2O2S/c1-14-18(13-16-5-3-2-4-6-16)28-22(20(14)21(24)27)25-19(26)12-9-15-7-10-17(23)11-8-15/h2-12H,13H2,1H3,(H2,24,27)(H,25,26)
InChIKeyFXRNWXRNVITRMY-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.54
Rot. Bonds6

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

5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide (PubChem CID 1303900) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
PubChem CID1303900
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)C=Cc2ccc(F)cc2)c1C(N)=O
InChIInChI=1S/C22H19FN2O2S/c1-14-18(13-16-5-3-2-4-6-16)28-22(20(14)21(24)27)25-19(26)12-9-15-7-10-17(23)11-8-15/h2-12H,13H2,1H3,(H2,24,27)(H,25,26)
InChIKeyFXRNWXRNVITRMY-UHFFFAOYSA-N
XLogP4.54
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.54
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-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1192055
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-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 4506502
5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1276315
methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 44918669
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
CID 1016213
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
5-benzyl-4-methyl-2-(tetradecanoylamino)thiophene-3-carboxamide
CID 54789656
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 7943906

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide (CID 1303900) is 5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=O)C=Cc2ccc(F)cc2)c1C(N)=O.
What is the InChIKey of 5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The InChIKey is FXRNWXRNVITRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-14-18(13-16-5-3-2-4-6-16)28-22(20(14)21(24)27)25-19(26)12-9-15-7-10-17(23)11-8-15/h2-12H,13H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of 5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 4.54, 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-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 1303900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).