2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid

C9H10F2N2O4S — CID 114154269

IUPAC2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESO=C(NCC(F)(F)CO)Nc1sccc1C(=O)O
InChIInChI=1S/C9H10F2N2O4S/c10-9(11,4-14)3-12-8(17)13-6-5(7(15)16)1-2-18-6/h1-2,14H,3-4H2,(H,15,16)(H2,12,13,17)
InChIKeyKIQBSNCGJGHTIL-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.20
Rot. Bonds5

About 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid

2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 114154269) has the molecular formula C9H10F2N2O4S and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid
PubChem CID114154269
Molecular FormulaC9H10F2N2O4S
Molecular Weight280.25 g/mol
Exact Mass280.03
IUPAC Name2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESO=C(NCC(F)(F)CO)Nc1sccc1C(=O)O
InChIInChI=1S/C9H10F2N2O4S/c10-9(11,4-14)3-12-8(17)13-6-5(7(15)16)1-2-18-6/h1-2,14H,3-4H2,(H,15,16)(H2,12,13,17)
InChIKeyKIQBSNCGJGHTIL-UHFFFAOYSA-N
XLogP1.20
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid (CID 114154269) is 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid is O=C(NCC(F)(F)CO)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is KIQBSNCGJGHTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O4S/c10-9(11,4-14)3-12-8(17)13-6-5(7(15)16)1-2-18-6/h1-2,14H,3-4H2,(H,15,16)(H2,12,13,17).
What are the key properties of 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid?
2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-3-hydroxypropyl)carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 114154269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).