7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid

C22H16FN3O3S — CID 58172942

IUPAC7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4cc(C(=O)O)sc34)cc2)c1
InChIInChI=1S/C22H16FN3O3S/c1-12-2-7-16(23)17(10-12)26-22(29)25-14-5-3-13(4-6-14)15-8-9-24-18-11-19(21(27)28)30-20(15)18/h2-11H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyRURFZMWFAJCNHV-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.75
Rot. Bonds4

About 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid

7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 58172942) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID58172942
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Name7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4cc(C(=O)O)sc34)cc2)c1
InChIInChI=1S/C22H16FN3O3S/c1-12-2-7-16(23)17(10-12)26-22(29)25-14-5-3-13(4-6-14)15-8-9-24-18-11-19(21(27)28)30-20(15)18/h2-11H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyRURFZMWFAJCNHV-UHFFFAOYSA-N
XLogP5.75
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid (CID 58172942) is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4cc(C(=O)O)sc34)cc2)c1.
What is the InChIKey of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is RURFZMWFAJCNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-12-2-7-16(23)17(10-12)26-22(29)25-14-5-3-13(4-6-14)15-8-9-24-18-11-19(21(27)28)30-20(15)18/h2-11H,1H3,(H,27,28)(H2,25,26,29).
What are the key properties of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid?
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 5.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 58172942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).