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

C20H18N2O3S — CID 1276315

IUPAC5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)C=Cc2ccco2)c1C(N)=O
InChIInChI=1S/C20H18N2O3S/c1-13-16(12-14-6-3-2-4-7-14)26-20(18(13)19(21)24)22-17(23)10-9-15-8-5-11-25-15/h2-11H,12H2,1H3,(H2,21,24)(H,22,23)
InChIKeyXQRJSYYIWQFPFL-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.99
Rot. Bonds6

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

5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide (PubChem CID 1276315) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
PubChem CID1276315
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)C=Cc2ccco2)c1C(N)=O
InChIInChI=1S/C20H18N2O3S/c1-13-16(12-14-6-3-2-4-7-14)26-20(18(13)19(21)24)22-17(23)10-9-15-8-5-11-25-15/h2-11H,12H2,1H3,(H2,21,24)(H,22,23)
InChIKeyXQRJSYYIWQFPFL-UHFFFAOYSA-N
XLogP3.99
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 4506502
5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1192055
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 4251166
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 2354115
5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 844207
propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 897188
2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
CID 1016213

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide (CID 1276315) is 5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=O)C=Cc2ccco2)c1C(N)=O.
What is the InChIKey of 5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The InChIKey is XQRJSYYIWQFPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-16(12-14-6-3-2-4-7-14)26-20(18(13)19(21)24)22-17(23)10-9-15-8-5-11-25-15/h2-11H,12H2,1H3,(H2,21,24)(H,22,23).
What are the key properties of 5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 1276315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).