7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C18H15N3O3S — CID 52996129

IUPAC7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCn1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cn1
InChIInChI=1S/C18H15N3O3S/c1-21-9-11(8-19-21)12-7-13(22)20-15-14(10-5-3-2-4-6-10)17(18(23)24)25-16(12)15/h2-6,8-9,12H,7H2,1H3,(H,20,22)(H,23,24)
InChIKeyMJONQQWXTPVGSK-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.32
Rot. Bonds3

About 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 52996129) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID52996129
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCn1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cn1
InChIInChI=1S/C18H15N3O3S/c1-21-9-11(8-19-21)12-7-13(22)20-15-14(10-5-3-2-4-6-10)17(18(23)24)25-16(12)15/h2-6,8-9,12H,7H2,1H3,(H,20,22)(H,23,24)
InChIKeyMJONQQWXTPVGSK-UHFFFAOYSA-N
XLogP3.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 52996129) is 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is Cn1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cn1.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is MJONQQWXTPVGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-21-9-11(8-19-21)12-7-13(22)20-15-14(10-5-3-2-4-6-10)17(18(23)24)25-16(12)15/h2-6,8-9,12H,7H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 52996129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).