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

C18H13NO3S2 — CID 16766770

IUPAC5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2cccs2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C18H13NO3S2/c20-13-9-11(12-7-4-8-23-12)16-15(19-13)14(17(24-16)18(21)22)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,19,20)(H,21,22)
InChIKeyMUIPPZKKULZOGC-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.65
Rot. Bonds3

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

5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 16766770) has the molecular formula C18H13NO3S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID16766770
Molecular FormulaC18H13NO3S2
Molecular Weight355.44 g/mol
Exact Mass355.03
IUPAC Name5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2cccs2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C18H13NO3S2/c20-13-9-11(12-7-4-8-23-12)16-15(19-13)14(17(24-16)18(21)22)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,19,20)(H,21,22)
InChIKeyMUIPPZKKULZOGC-UHFFFAOYSA-N
XLogP4.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 16766770) is 5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2cccs2)c2sc(C(=O)O)c(-c3ccccc3)c2N1.
What is the InChIKey of 5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is MUIPPZKKULZOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S2/c20-13-9-11(12-7-4-8-23-12)16-15(19-13)14(17(24-16)18(21)22)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,19,20)(H,21,22).
What are the key properties of 5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-phenyl-7-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 16766770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).