3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid

C14H13FN2O3S — CID 63188123

IUPAC3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(C(=O)O)cc2F)s1
InChIInChI=1S/C14H13FN2O3S/c1-8-2-4-10(21-8)7-16-14(20)17-12-5-3-9(13(18)19)6-11(12)15/h2-6H,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyPXBHTDWHLKPPBF-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.22
Rot. Bonds4

About 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid

3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 63188123) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID63188123
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(C(=O)O)cc2F)s1
InChIInChI=1S/C14H13FN2O3S/c1-8-2-4-10(21-8)7-16-14(20)17-12-5-3-9(13(18)19)6-11(12)15/h2-6H,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyPXBHTDWHLKPPBF-UHFFFAOYSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63187949
4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
CID 43728031
5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63111429
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 118764759
3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
4-bromo-3-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 47450227
3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid
CID 76988149
3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
CID 80744574
4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
CID 63190066

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid (CID 63188123) is 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid is Cc1ccc(CNC(=O)Nc2ccc(C(=O)O)cc2F)s1.
What is the InChIKey of 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is PXBHTDWHLKPPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-8-2-4-10(21-8)7-16-14(20)17-12-5-3-9(13(18)19)6-11(12)15/h2-6H,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid?
3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63188123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).