2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid

C12H13N3O5S — CID 66069555

IUPAC2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-2-7-9(17)13-8(16)5-15(7)12(20)14-10-6(11(18)19)3-4-21-10/h3-4,7H,2,5H2,1H3,(H,14,20)(H,18,19)(H,13,16,17)
InChIKeyKGCQXAUPGMSYMC-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.72
Rot. Bonds3

About 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid

2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 66069555) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID66069555
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-2-7-9(17)13-8(16)5-15(7)12(20)14-10-6(11(18)19)3-4-21-10/h3-4,7H,2,5H2,1H3,(H,14,20)(H,18,19)(H,13,16,17)
InChIKeyKGCQXAUPGMSYMC-UHFFFAOYSA-N
XLogP0.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid (CID 66069555) is 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid is CCC1C(=O)NC(=O)CN1C(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is KGCQXAUPGMSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-2-7-9(17)13-8(16)5-15(7)12(20)14-10-6(11(18)19)3-4-21-10/h3-4,7H,2,5H2,1H3,(H,14,20)(H,18,19)(H,13,16,17).
What are the key properties of 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid?
2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 66069555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).