4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

C17H16N2O4S — CID 687585

IUPAC4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1c(Cc2ccccc2)sc(NC(=O)C=CC(=O)O)c1C(N)=O
InChIInChI=1S/C17H16N2O4S/c1-10-12(9-11-5-3-2-4-6-11)24-17(15(10)16(18)23)19-13(20)7-8-14(21)22/h2-8H,9H2,1H3,(H2,18,23)(H,19,20)(H,21,22)
InChIKeyOYZWZOGITJLXPV-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.33
Rot. Bonds6

About 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 687585) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID687585
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1c(Cc2ccccc2)sc(NC(=O)C=CC(=O)O)c1C(N)=O
InChIInChI=1S/C17H16N2O4S/c1-10-12(9-11-5-3-2-4-6-11)24-17(15(10)16(18)23)19-13(20)7-8-14(21)22/h2-8H,9H2,1H3,(H2,18,23)(H,19,20)(H,21,22)
InChIKeyOYZWZOGITJLXPV-UHFFFAOYSA-N
XLogP2.33
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(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
4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4082486
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
5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520
(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 922259
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (CID 687585) is 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is Cc1c(Cc2ccccc2)sc(NC(=O)C=CC(=O)O)c1C(N)=O.
What is the InChIKey of 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is OYZWZOGITJLXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-10-12(9-11-5-3-2-4-6-11)24-17(15(10)16(18)23)19-13(20)7-8-14(21)22/h2-8H,9H2,1H3,(H2,18,23)(H,19,20)(H,21,22).
What are the key properties of 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 687585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).