2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid

C12H8F2N2O3S — CID 68502179

IUPAC2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid
SMILESNC(=O)Nc1sc(-c2cc(F)cc(F)c2)cc1C(=O)O
InChIInChI=1S/C12H8F2N2O3S/c13-6-1-5(2-7(14)3-6)9-4-8(11(17)18)10(20-9)16-12(15)19/h1-4H,(H,17,18)(H3,15,16,19)
InChIKeyBRHILXAMEQFOAI-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.88
Rot. Bonds3

About 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid

2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid (PubChem CID 68502179) has the molecular formula C12H8F2N2O3S and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid
PubChem CID68502179
Molecular FormulaC12H8F2N2O3S
Molecular Weight298.27 g/mol
Exact Mass298.02
IUPAC Name2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid
SMILESNC(=O)Nc1sc(-c2cc(F)cc(F)c2)cc1C(=O)O
InChIInChI=1S/C12H8F2N2O3S/c13-6-1-5(2-7(14)3-6)9-4-8(11(17)18)10(20-9)16-12(15)19/h1-4H,(H,17,18)(H3,15,16,19)
InChIKeyBRHILXAMEQFOAI-UHFFFAOYSA-N
XLogP2.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid (CID 68502179) is 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid is NC(=O)Nc1sc(-c2cc(F)cc(F)c2)cc1C(=O)O.
What is the InChIKey of 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is BRHILXAMEQFOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3S/c13-6-1-5(2-7(14)3-6)9-4-8(11(17)18)10(20-9)16-12(15)19/h1-4H,(H,17,18)(H3,15,16,19).
What are the key properties of 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid?
2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 298.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-(3,5-difluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 68502179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).