2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid

C14H10N2O3S — CID 69485740

IUPAC2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid
SMILESNC(=O)Nc1sc(C#Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C14H10N2O3S/c15-14(19)16-12-11(13(17)18)8-10(20-12)7-6-9-4-2-1-3-5-9/h1-5,8H,(H,17,18)(H3,15,16,19)
InChIKeyNYEPLFSALIHBKZ-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.34
Rot. Bonds2

About 2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid

2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid (PubChem CID 69485740) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid
PubChem CID69485740
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid
SMILESNC(=O)Nc1sc(C#Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C14H10N2O3S/c15-14(19)16-12-11(13(17)18)8-10(20-12)7-6-9-4-2-1-3-5-9/h1-5,8H,(H,17,18)(H3,15,16,19)
InChIKeyNYEPLFSALIHBKZ-UHFFFAOYSA-N
XLogP2.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.34
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-(2-phenylethynyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid (CID 69485740) is 2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid is NC(=O)Nc1sc(C#Cc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid?
The InChIKey is NYEPLFSALIHBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c15-14(19)16-12-11(13(17)18)8-10(20-12)7-6-9-4-2-1-3-5-9/h1-5,8H,(H,17,18)(H3,15,16,19).
What are the key properties of 2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid?
2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-(2-phenylethynyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 69485740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).