2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid

C9H8N2O3S — CID 69484256

IUPAC2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid
SMILESCC#Cc1cc(C(=O)O)c(NC(N)=O)s1
InChIInChI=1S/C9H8N2O3S/c1-2-3-5-4-6(8(12)13)7(15-5)11-9(10)14/h4H,1H3,(H,12,13)(H3,10,11,14)
InChIKeyLUTLBIJQLWPUHJ-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.31
Rot. Bonds2

About 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid

2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid (PubChem CID 69484256) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid
PubChem CID69484256
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid
SMILESCC#Cc1cc(C(=O)O)c(NC(N)=O)s1
InChIInChI=1S/C9H8N2O3S/c1-2-3-5-4-6(8(12)13)7(15-5)11-9(10)14/h4H,1H3,(H,12,13)(H3,10,11,14)
InChIKeyLUTLBIJQLWPUHJ-UHFFFAOYSA-N
XLogP1.31
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid?
The IUPAC name of 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid (CID 69484256) is 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid is CC#Cc1cc(C(=O)O)c(NC(N)=O)s1.
What is the InChIKey of 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid?
The InChIKey is LUTLBIJQLWPUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-2-3-5-4-6(8(12)13)7(15-5)11-9(10)14/h4H,1H3,(H,12,13)(H3,10,11,14).
What are the key properties of 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid?
2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-prop-1-ynylthiophene-3-carboxylic acid is sourced from PubChem (CID 69484256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).