[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate

C18H16N2O4S — CID 55444155

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESCc1ccc(C(=O)COC(=O)CCn2ncc(=O)c3ccccc32)s1
InChIInChI=1S/C18H16N2O4S/c1-12-6-7-17(25-12)16(22)11-24-18(23)8-9-20-14-5-3-2-4-13(14)15(21)10-19-20/h2-7,10H,8-9,11H2,1H3
InChIKeyYFPHDVOOXUKIKS-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.58
Rot. Bonds6

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate (PubChem CID 55444155) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
PubChem CID55444155
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESCc1ccc(C(=O)COC(=O)CCn2ncc(=O)c3ccccc32)s1
InChIInChI=1S/C18H16N2O4S/c1-12-6-7-17(25-12)16(22)11-24-18(23)8-9-20-14-5-3-2-4-13(14)15(21)10-19-20/h2-7,10H,8-9,11H2,1H3
InChIKeyYFPHDVOOXUKIKS-UHFFFAOYSA-N
XLogP2.58
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate (CID 55444155) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate is Cc1ccc(C(=O)COC(=O)CCn2ncc(=O)c3ccccc32)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The InChIKey is YFPHDVOOXUKIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12-6-7-17(25-12)16(22)11-24-18(23)8-9-20-14-5-3-2-4-13(14)15(21)10-19-20/h2-7,10H,8-9,11H2,1H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate has a molecular weight of 356.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate is sourced from PubChem (CID 55444155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).