3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

C12H13FN2O4S — CID 80556389

IUPAC3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCCNC(=O)NC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13FN2O4S/c1-2-14-12(19)15-10(16)6-20-9-5-7(11(17)18)3-4-8(9)13/h3-5H,2,6H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyCICPOXPMIZZFTF-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.46
Rot. Bonds5

About 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (PubChem CID 80556389) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
PubChem CID80556389
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCCNC(=O)NC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13FN2O4S/c1-2-14-12(19)15-10(16)6-20-9-5-7(11(17)18)3-4-8(9)13/h3-5H,2,6H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyCICPOXPMIZZFTF-UHFFFAOYSA-N
XLogP1.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557120
6-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304755
4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557139
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
N-(ethylcarbamoyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylacetamide
CID 94217661
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
CID 82365708
2-(2,4-difluorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27640774

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (CID 80556389) is 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is CCNC(=O)NC(=O)CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The InChIKey is CICPOXPMIZZFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-2-14-12(19)15-10(16)6-20-9-5-7(11(17)18)3-4-8(9)13/h3-5H,2,6H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 80556389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).