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

C21H22N2O3S — CID 23353989

IUPAC2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate
SMILESCC(=O)OCCc1cc2c(s1)CCC1CC(=O)N(c3ccc(C)cc3)N=C21
InChIInChI=1S/C21H22N2O3S/c1-13-3-6-16(7-4-13)23-20(25)11-15-5-8-19-18(21(15)22-23)12-17(27-19)9-10-26-14(2)24/h3-4,6-7,12,15H,5,8-11H2,1-2H3
InChIKeyDHQJQKIRUDQADV-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.87
Rot. Bonds4

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

2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate (PubChem CID 23353989) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate
PubChem CID23353989
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate
SMILESCC(=O)OCCc1cc2c(s1)CCC1CC(=O)N(c3ccc(C)cc3)N=C21
InChIInChI=1S/C21H22N2O3S/c1-13-3-6-16(7-4-13)23-20(25)11-15-5-8-19-18(21(15)22-23)12-17(27-19)9-10-26-14(2)24/h3-4,6-7,12,15H,5,8-11H2,1-2H3
InChIKeyDHQJQKIRUDQADV-UHFFFAOYSA-N
XLogP3.87
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]ethyl acetate?
The IUPAC name of 2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate (CID 23353989) is 2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate.
What is the SMILES notation for 2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate?
The canonical SMILES for 2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate is CC(=O)OCCc1cc2c(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]ethyl acetate?
The InChIKey is DHQJQKIRUDQADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-3-6-16(7-4-13)23-20(25)11-15-5-8-19-18(21(15)22-23)12-17(27-19)9-10-26-14(2)24/h3-4,6-7,12,15H,5,8-11H2,1-2H3.
What are the key properties of 2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate?
2-[2-(4-methylphenyl)-3-oxo-4,4a,5,6-tetrahydrothieno[2,3-h]cinnolin-8-yl]ethyl acetate has a molecular weight of 382.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]ethyl acetate is sourced from PubChem (CID 23353989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).