3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C18H15N3O4S — CID 16611205

IUPAC3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCc3sccc3C2)c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4S/c22-15(20-7-5-14-11(9-20)6-8-26-14)10-21-17(23)13-4-2-1-3-12(13)16(19-21)18(24)25/h1-4,6,8H,5,7,9-10H2,(H,24,25)
InChIKeyVEUWVQRXEXRLAR-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.74
Rot. Bonds3

About 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16611205) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16611205
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCc3sccc3C2)c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O4S/c22-15(20-7-5-14-11(9-20)6-8-26-14)10-21-17(23)13-4-2-1-3-12(13)16(19-21)18(24)25/h1-4,6,8H,5,7,9-10H2,(H,24,25)
InChIKeyVEUWVQRXEXRLAR-UHFFFAOYSA-N
XLogP1.74
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

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Related Compounds

4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2347297
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(isoquinolin-1-yl)methanone
CID 47084025
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
2-[(2R)-2-benzylpyrrolidin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 32665629
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
CID 5308755
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990761
3-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24605212

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 16611205) is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(CC(=O)N2CCc3sccc3C2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is VEUWVQRXEXRLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-15(20-7-5-14-11(9-20)6-8-26-14)10-21-17(23)13-4-2-1-3-12(13)16(19-21)18(24)25/h1-4,6,8H,5,7,9-10H2,(H,24,25).
What are the key properties of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 369.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16611205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).