2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid

C14H13FN2O3S — CID 61190854

IUPAC2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCc1cccs1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C14H13FN2O3S/c15-12-4-3-9(8-11(12)13(18)19)17-14(20)16-6-5-10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeySLYZYNCVBCEQGV-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.95
Rot. Bonds5

About 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid

2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid (PubChem CID 61190854) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
PubChem CID61190854
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCc1cccs1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C14H13FN2O3S/c15-12-4-3-9(8-11(12)13(18)19)17-14(20)16-6-5-10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeySLYZYNCVBCEQGV-UHFFFAOYSA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 81498275
1-(3,4-dimethylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 4665245
4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61191026
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
N-[2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)phenyl]cyclohexanecarboxamide
CID 47040954
1-(3-iodophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 3732089
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 60612095
1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea
CID 3286045
5-[(2-amino-2-oxoethyl)carbamoylamino]-2-fluorobenzoic acid
CID 61187824
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
N-(4-fluorophenyl)-2-(2-thiophen-2-ylethylcarbamoylamino)acetamide
CID 134000912

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid (CID 61190854) is 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid is O=C(NCCc1cccs1)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The InChIKey is SLYZYNCVBCEQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c15-12-4-3-9(8-11(12)13(18)19)17-14(20)16-6-5-10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61190854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).