7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine

C17H12F3N3O2S — CID 59344967

IUPAC7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
SMILESO=S1(=O)CCc2c1ccc1ncnc(Nc3cccc(C(F)(F)F)c3)c21
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)10-2-1-3-11(8-10)23-16-15-12-6-7-26(24,25)14(12)5-4-13(15)21-9-22-16/h1-5,8-9H,6-7H2,(H,21,22,23)
InChIKeyRZPGFZDTZQGCSA-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.72
Rot. Bonds2

About 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine

7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine (PubChem CID 59344967) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine.

Molecular Properties

Compound Name7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
PubChem CID59344967
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
SMILESO=S1(=O)CCc2c1ccc1ncnc(Nc3cccc(C(F)(F)F)c3)c21
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)10-2-1-3-11(8-10)23-16-15-12-6-7-26(24,25)14(12)5-4-13(15)21-9-22-16/h1-5,8-9H,6-7H2,(H,21,22,23)
InChIKeyRZPGFZDTZQGCSA-UHFFFAOYSA-N
XLogP3.72
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine?
The IUPAC name of 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine (CID 59344967) is 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine.
What is the SMILES notation for 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine?
The canonical SMILES for 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine is O=S1(=O)CCc2c1ccc1ncnc(Nc3cccc(C(F)(F)F)c3)c21.
What is the InChIKey of 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine?
The InChIKey is RZPGFZDTZQGCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c18-17(19,20)10-2-1-3-11(8-10)23-16-15-12-6-7-26(24,25)14(12)5-4-13(15)21-9-22-16/h1-5,8-9H,6-7H2,(H,21,22,23).
What are the key properties of 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine?
7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine has a molecular weight of 379.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dioxo-N-[3-(trifluoromethyl)phenyl]-8,9-dihydrothieno[3,2-f]quinazolin-1-amine is sourced from PubChem (CID 59344967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).