5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide

C20H18N2O2S2 — CID 1178231

IUPAC5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)/C=C/c2cccs2)c1C(N)=O
InChIInChI=1S/C20H18N2O2S2/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)/b10-9+
InChIKeyKTZLPGRQCYWUPO-MDZDMXLPSA-N
MW382.51 g/mol
LogP4.46
Rot. Bonds6

About 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide

5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide (PubChem CID 1178231) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
PubChem CID1178231
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Name5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=O)/C=C/c2cccs2)c1C(N)=O
InChIInChI=1S/C20H18N2O2S2/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)/b10-9+
InChIKeyKTZLPGRQCYWUPO-MDZDMXLPSA-N
XLogP4.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.46
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-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-(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
propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 2862870
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
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
ethyl 3-carbamoyl-2-(3-thiophen-2-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4607035
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide (CID 1178231) is 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=O)/C=C/c2cccs2)c1C(N)=O.
What is the InChIKey of 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide?
The InChIKey is KTZLPGRQCYWUPO-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18N2O2S2/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)/b10-9+.
What are the key properties of 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide?
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 1178231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).