[2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate

C21H20N2O4S — CID 23353990

IUPAC[2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cc2c(s1)CCC1CC(=O)N(c3ccc(C)cc3)N=C21
InChIInChI=1S/C21H20N2O4S/c1-12-3-6-15(7-4-12)23-20(26)9-14-5-8-18-16(21(14)22-23)10-19(28-18)17(25)11-27-13(2)24/h3-4,6-7,10,14H,5,8-9,11H2,1-2H3
InChIKeyUXEXWRPXIJGWDQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.51
Rot. Bonds4

About [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate

[2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate (PubChem CID 23353990) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate
PubChem CID23353990
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cc2c(s1)CCC1CC(=O)N(c3ccc(C)cc3)N=C21
InChIInChI=1S/C21H20N2O4S/c1-12-3-6-15(7-4-12)23-20(26)9-14-5-8-18-16(21(14)22-23)10-19(28-18)17(25)11-27-13(2)24/h3-4,6-7,10,14H,5,8-9,11H2,1-2H3
InChIKeyUXEXWRPXIJGWDQ-UHFFFAOYSA-N
XLogP3.51
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate (CID 23353990) is [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)c1cc2c(s1)CCC1CC(=O)N(c3ccc(C)cc3)N=C21.
What is the InChIKey of [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate?
The InChIKey is UXEXWRPXIJGWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-12-3-6-15(7-4-12)23-20(26)9-14-5-8-18-16(21(14)22-23)10-19(28-18)17(25)11-27-13(2)24/h3-4,6-7,10,14H,5,8-9,11H2,1-2H3.
What are the key properties of [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate?
[2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate has a molecular weight of 396.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 23353990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).