4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid

C13H15FN2O3S — CID 80586496

IUPAC4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCS1)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H15FN2O3S/c14-8-3-4-10(12(17)18)11(6-8)16-13(19)15-7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,17,18)(H2,15,16,19)
InChIKeyMVOYEYWBFWTQLR-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.54
Rot. Bonds4

About 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid

4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 80586496) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID80586496
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCS1)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H15FN2O3S/c14-8-3-4-10(12(17)18)11(6-8)16-13(19)15-7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,17,18)(H2,15,16,19)
InChIKeyMVOYEYWBFWTQLR-UHFFFAOYSA-N
XLogP2.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80584269
2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid
CID 80609385
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996
4-fluoro-2-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 62358546
3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid
CID 80609408
2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid
CID 62585770
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61199325
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81311171
1-(cyclopropylmethyl)-3-(2,5-difluorophenyl)urea
CID 3873240

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid (CID 80586496) is 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCCS1)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is MVOYEYWBFWTQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-8-3-4-10(12(17)18)11(6-8)16-13(19)15-7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid?
4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 80586496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).