(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

C11H12N2O4S — CID 922259

IUPAC(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1sc(NC(=O)/C=C/C(=O)O)c(C(N)=O)c1C
InChIInChI=1S/C11H12N2O4S/c1-5-6(2)18-11(9(5)10(12)17)13-7(14)3-4-8(15)16/h3-4H,1-2H3,(H2,12,17)(H,13,14)(H,15,16)/b4-3+
InChIKeyMRGWOYCRVOQUSV-ONEGZZNKSA-N
MW268.29 g/mol
LogP1.04
Rot. Bonds4

About (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 922259) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID922259
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1sc(NC(=O)/C=C/C(=O)O)c(C(N)=O)c1C
InChIInChI=1S/C11H12N2O4S/c1-5-6(2)18-11(9(5)10(12)17)13-7(14)3-4-8(15)16/h3-4H,1-2H3,(H2,12,17)(H,13,14)(H,15,16)/b4-3+
InChIKeyMRGWOYCRVOQUSV-ONEGZZNKSA-N
XLogP1.04
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.04
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

4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4746491
4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 844708
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 898942
4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide
CID 3541829
2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 84561146
4,5-dimethyl-2-(propanoylamino)thiophene-3-carboxamide
CID 675872
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506
5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoate
CID 7741576
ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 97305660
(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 896195
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (CID 922259) is (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is Cc1sc(NC(=O)/C=C/C(=O)O)c(C(N)=O)c1C.
What is the InChIKey of (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is MRGWOYCRVOQUSV-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-5-6(2)18-11(9(5)10(12)17)13-7(14)3-4-8(15)16/h3-4H,1-2H3,(H2,12,17)(H,13,14)(H,15,16)/b4-3+.
What are the key properties of (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 922259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).