4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid

C19H15N3O3S — CID 46885981

IUPAC4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCc1ccn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4sccc43)cc2)n1
InChIInChI=1S/C19H15N3O3S/c1-12-6-8-22(20-12)14-4-2-13(3-5-14)10-21-11-15(19(24)25)17(23)18-16(21)7-9-26-18/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeyDDBOMNKUQLLIBU-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.30
Rot. Bonds4

About 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid

4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid (PubChem CID 46885981) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
PubChem CID46885981
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCc1ccn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4sccc43)cc2)n1
InChIInChI=1S/C19H15N3O3S/c1-12-6-8-22(20-12)14-4-2-13(3-5-14)10-21-11-15(19(24)25)17(23)18-16(21)7-9-26-18/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeyDDBOMNKUQLLIBU-UHFFFAOYSA-N
XLogP3.30
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid (CID 46885981) is 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid is Cc1ccn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4sccc43)cc2)n1.
What is the InChIKey of 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is DDBOMNKUQLLIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-12-6-8-22(20-12)14-4-2-13(3-5-14)10-21-11-15(19(24)25)17(23)18-16(21)7-9-26-18/h2-9,11H,10H2,1H3,(H,24,25).
What are the key properties of 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 46885981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).