2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid

C14H9FN2O3S — CID 91606334

IUPAC2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid
SMILESNC(=O)Nc1sc(C#Cc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C14H9FN2O3S/c15-9-4-1-8(2-5-9)3-6-10-7-11(13(18)19)12(21-10)17-14(16)20/h1-2,4-5,7H,(H,18,19)(H3,16,17,20)
InChIKeyXKYMDCPHMUDSKJ-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.48
Rot. Bonds2

About 2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid

2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid (PubChem CID 91606334) has the molecular formula C14H9FN2O3S and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid
PubChem CID91606334
Molecular FormulaC14H9FN2O3S
Molecular Weight304.30 g/mol
Exact Mass304.03
IUPAC Name2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid
SMILESNC(=O)Nc1sc(C#Cc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C14H9FN2O3S/c15-9-4-1-8(2-5-9)3-6-10-7-11(13(18)19)12(21-10)17-14(16)20/h1-2,4-5,7H,(H,18,19)(H3,16,17,20)
InChIKeyXKYMDCPHMUDSKJ-UHFFFAOYSA-N
XLogP2.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.48
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-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid (CID 91606334) is 2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid is NC(=O)Nc1sc(C#Cc2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid?
The InChIKey is XKYMDCPHMUDSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3S/c15-9-4-1-8(2-5-9)3-6-10-7-11(13(18)19)12(21-10)17-14(16)20/h1-2,4-5,7H,(H,18,19)(H3,16,17,20).
What are the key properties of 2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid?
2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 2.48, 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-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 91606334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).