2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid

C12H13N3O5S — CID 115285619

IUPAC2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
SMILESCN1C(=O)CC(NC(=O)NC(C(=O)O)c2cccs2)C1=O
InChIInChI=1S/C12H13N3O5S/c1-15-8(16)5-6(10(15)17)13-12(20)14-9(11(18)19)7-3-2-4-21-7/h2-4,6,9H,5H2,1H3,(H,18,19)(H2,13,14,20)
InChIKeyOHIJIBSJQKXCOW-UHFFFAOYSA-N
MW311.32 g/mol
LogP-0.07
Rot. Bonds4

About 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid

2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid (PubChem CID 115285619) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
PubChem CID115285619
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
SMILESCN1C(=O)CC(NC(=O)NC(C(=O)O)c2cccs2)C1=O
InChIInChI=1S/C12H13N3O5S/c1-15-8(16)5-6(10(15)17)13-12(20)14-9(11(18)19)7-3-2-4-21-7/h2-4,6,9H,5H2,1H3,(H,18,19)(H2,13,14,20)
InChIKeyOHIJIBSJQKXCOW-UHFFFAOYSA-N
XLogP-0.07
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylcyclohexyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 104963495
2-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285564
2-[(2-methoxycyclopentyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285471
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285633
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid
CID 104968052
2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285581
2-[(1-methylpyrazol-4-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 113278892
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid
CID 114898685
2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 114418385
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid (CID 115285619) is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid is CN1C(=O)CC(NC(=O)NC(C(=O)O)c2cccs2)C1=O.
What is the InChIKey of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
The InChIKey is OHIJIBSJQKXCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-15-8(16)5-6(10(15)17)13-12(20)14-9(11(18)19)7-3-2-4-21-7/h2-4,6,9H,5H2,1H3,(H,18,19)(H2,13,14,20).
What are the key properties of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid has a molecular weight of 311.32 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).