3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid

C14H17FN2O3S — CID 80744574

IUPAC3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
SMILESCC1(CNC(=O)Nc2ccc(C(=O)O)cc2F)CCCS1
InChIInChI=1S/C14H17FN2O3S/c1-14(5-2-6-21-14)8-16-13(20)17-11-4-3-9(12(18)19)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyRODIABWCRLXLMM-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.93
Rot. Bonds4

About 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid

3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 80744574) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID80744574
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
SMILESCC1(CNC(=O)Nc2ccc(C(=O)O)cc2F)CCCS1
InChIInChI=1S/C14H17FN2O3S/c1-14(5-2-6-21-14)8-16-13(20)17-11-4-3-9(12(18)19)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyRODIABWCRLXLMM-UHFFFAOYSA-N
XLogP2.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
CID 80743259
3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63188123
3-fluoro-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63187949
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107297502
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
2-fluoro-4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113355644
4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
CID 63190066

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid (CID 80744574) is 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid is CC1(CNC(=O)Nc2ccc(C(=O)O)cc2F)CCCS1.
What is the InChIKey of 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is RODIABWCRLXLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-14(5-2-6-21-14)8-16-13(20)17-11-4-3-9(12(18)19)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid?
3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 80744574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).