4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate

C11H11N2O4S- — CID 4746491

IUPAC4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESCc1sc(NC(=O)C=CC(=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)/p-1
InChIKeyMRGWOYCRVOQUSV-UHFFFAOYSA-M
MW267.29 g/mol
LogP-0.29
Rot. Bonds4

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

4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate (PubChem CID 4746491) has the molecular formula C11H11N2O4S- and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate
PubChem CID4746491
Molecular FormulaC11H11N2O4S-
Molecular Weight267.29 g/mol
Exact Mass267.04
IUPAC Name4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESCc1sc(NC(=O)C=CC(=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)/p-1
InChIKeyMRGWOYCRVOQUSV-UHFFFAOYSA-M
XLogP-0.29
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 922259
5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoate
CID 7741576
4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide
CID 3541829
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 898942
2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 84561146
(E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7303293
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
4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 844708
ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 97305660
(1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7345848
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 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate (CID 4746491) is 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate is Cc1sc(NC(=O)C=CC(=O)[O-])c(C(N)=O)c1C.
What is the InChIKey of 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate?
The InChIKey is MRGWOYCRVOQUSV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate?
4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate has a molecular weight of 267.29 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 4746491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).