2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid

C9H8N2O3S — CID 63113538

IUPAC2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid
SMILESC#CCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C9H8N2O3S/c1-2-4-10-9(14)11-7-6(8(12)13)3-5-15-7/h1,3,5H,4H2,(H,12,13)(H2,10,11,14)
InChIKeyRWNFHIMHDJOSSE-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.20
Rot. Bonds3

About 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid

2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 63113538) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID63113538
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid
SMILESC#CCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C9H8N2O3S/c1-2-4-10-9(14)11-7-6(8(12)13)3-5-15-7/h1,3,5H,4H2,(H,12,13)(H2,10,11,14)
InChIKeyRWNFHIMHDJOSSE-UHFFFAOYSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.20
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-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid (CID 63113538) is 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid is C#CCNC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is RWNFHIMHDJOSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-2-4-10-9(14)11-7-6(8(12)13)3-5-15-7/h1,3,5H,4H2,(H,12,13)(H2,10,11,14).
What are the key properties of 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid?
2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 63113538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).