4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid

C9H10N2O6S — CID 77099074

IUPAC4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H10N2O6S/c12-7(1-2-8(13)14)11-9(15)10-6-3-4-18(16,17)5-6/h1-4,6H,5H2,(H,13,14)(H2,10,11,12,15)
InChIKeyAJWYQJUCBJJUII-UHFFFAOYSA-N
MW274.25 g/mol
LogP-1.24
Rot. Bonds3

About 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid

4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 77099074) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID77099074
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H10N2O6S/c12-7(1-2-8(13)14)11-9(15)10-6-3-4-18(16,17)5-6/h1-4,6H,5H2,(H,13,14)(H2,10,11,12,15)
InChIKeyAJWYQJUCBJJUII-UHFFFAOYSA-N
XLogP-1.24
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (CID 77099074) is 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is AJWYQJUCBJJUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c12-7(1-2-8(13)14)11-9(15)10-6-3-4-18(16,17)5-6/h1-4,6H,5H2,(H,13,14)(H2,10,11,12,15).
What are the key properties of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 274.25 g/mol, XLogP of -1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77099074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).