3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one

C18H13F3N2OS — CID 90359324

IUPAC3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one
SMILESO=c1c2ccc(C(F)(F)F)cc2[nH]c(=S)n1C1Cc2ccccc2C1
InChIInChI=1S/C18H13F3N2OS/c19-18(20,21)12-5-6-14-15(9-12)22-17(25)23(16(14)24)13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,22,25)
InChIKeyCBXRPKXWQJDUQV-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.42
Rot. Bonds1

About 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one

3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one (PubChem CID 90359324) has the molecular formula C18H13F3N2OS and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one
PubChem CID90359324
Molecular FormulaC18H13F3N2OS
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one
SMILESO=c1c2ccc(C(F)(F)F)cc2[nH]c(=S)n1C1Cc2ccccc2C1
InChIInChI=1S/C18H13F3N2OS/c19-18(20,21)12-5-6-14-15(9-12)22-17(25)23(16(14)24)13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,22,25)
InChIKeyCBXRPKXWQJDUQV-UHFFFAOYSA-N
XLogP4.42
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one?
The IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one (CID 90359324) is 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one is O=c1c2ccc(C(F)(F)F)cc2[nH]c(=S)n1C1Cc2ccccc2C1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one?
The InChIKey is CBXRPKXWQJDUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2OS/c19-18(20,21)12-5-6-14-15(9-12)22-17(25)23(16(14)24)13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,22,25).
What are the key properties of 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one?
3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one has a molecular weight of 362.38 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-2-yl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one is sourced from PubChem (CID 90359324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).