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

C14H13FN2O3S — CID 81498275

IUPAC3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCc1cccs1)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H13FN2O3S/c15-11-5-1-4-10(13(18)19)12(11)17-14(20)16-7-6-9-3-2-8-21-9/h1-5,8H,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyOCCGTAFAXXBBPN-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.95
Rot. Bonds5

About 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid

3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid (PubChem CID 81498275) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
PubChem CID81498275
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCc1cccs1)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H13FN2O3S/c15-11-5-1-4-10(13(18)19)12(11)17-14(20)16-7-6-9-3-2-8-21-9/h1-5,8H,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyOCCGTAFAXXBBPN-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

2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61190854
2,3-difluoro-N-(2-thiophen-2-ylethyl)benzamide
CID 62649314
4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61191026
3-fluoro-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 81497678
2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid
CID 81497765
1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid
CID 81498184
1-(3-iodophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 3732089
(E)-3-(2,6-difluorophenyl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 46492102
3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid
CID 81497746
1-(3,4-dimethylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 4665245
N-(4-fluorophenyl)-2-(2-thiophen-2-ylethylcarbamoylamino)acetamide
CID 134000912

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid (CID 81498275) is 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid is O=C(NCCc1cccs1)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The InChIKey is OCCGTAFAXXBBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c15-11-5-1-4-10(13(18)19)12(11)17-14(20)16-7-6-9-3-2-8-21-9/h1-5,8H,6-7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
3-fluoro-2-(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 3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 81498275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).