3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid

C13H15FN2O3S — CID 107297502

IUPAC3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCSC1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O3S/c14-10-5-9(12(17)18)1-2-11(10)16-13(19)15-6-8-3-4-20-7-8/h1-2,5,8H,3-4,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeyYMDBKYSQWJYTRI-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.40
Rot. Bonds4

About 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid

3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 107297502) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID107297502
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCSC1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O3S/c14-10-5-9(12(17)18)1-2-11(10)16-13(19)15-6-8-3-4-20-7-8/h1-2,5,8H,3-4,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeyYMDBKYSQWJYTRI-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 103064167
5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107297476
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid
CID 107297022
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
CID 80744574
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
1-(2,4-difluorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912997

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid (CID 107297502) is 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCSC1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is YMDBKYSQWJYTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-10-5-9(12(17)18)1-2-11(10)16-13(19)15-6-8-3-4-20-7-8/h1-2,5,8H,3-4,6-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid?
3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107297502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).