3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one

C31H27F3N2OSSn — CID 70432280

IUPAC3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one
SMILESCCCCn1c(S[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)nc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C13H13F3N2OS.3C6H5.Sn/c1-2-3-6-18-11(19)9-5-4-8(13(14,15)16)7-10(9)17-12(18)20;3*1-2-4-6-5-3-1;/h4-5,7H,2-3,6H2,1H3,(H,17,20);3*1-5H;/q;;;;+1/p-1
InChIKeyCRLHADOIFBRIIZ-UHFFFAOYSA-M
MW651.34 g/mol
LogP5.97
Rot. Bonds8

About 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one

3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one (PubChem CID 70432280) has the molecular formula C31H27F3N2OSSn and a molecular weight of 651.34 g/mol. Its IUPAC name is 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one
PubChem CID70432280
Molecular FormulaC31H27F3N2OSSn
Molecular Weight651.34 g/mol
Exact Mass652.08
IUPAC Name3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one
SMILESCCCCn1c(S[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)nc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C13H13F3N2OS.3C6H5.Sn/c1-2-3-6-18-11(19)9-5-4-8(13(14,15)16)7-10(9)17-12(18)20;3*1-2-4-6-5-3-1;/h4-5,7H,2-3,6H2,1H3,(H,17,20);3*1-5H;/q;;;;+1/p-1
InChIKeyCRLHADOIFBRIIZ-UHFFFAOYSA-M
XLogP5.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.34
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
2-(2-bromoprop-2-enylsulfanyl)-3-butylquinazolin-4-one
CID 52727602
7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one
CID 112777915
3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 118886530
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
2-chloro-3-[2-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
CID 117264403
N-[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]benzamide
CID 7856771
2-amino-3-butylquinazolin-4-one
CID 71653207
1-butyl-5-(trifluoromethyl)benzimidazol-2-amine
CID 115501979
3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767
2-[(4-benzylpiperazin-1-yl)methyl]-1-butyl-5-(trifluoromethyl)benzimidazole
CID 134084220

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one?
The IUPAC name of 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one (CID 70432280) is 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one?
The canonical SMILES for 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one is CCCCn1c(S[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)nc2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one?
The InChIKey is CRLHADOIFBRIIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F3N2OS.3C6H5.Sn/c1-2-3-6-18-11(19)9-5-4-8(13(14,15)16)7-10(9)17-12(18)20;3*1-2-4-6-5-3-1;/h4-5,7H,2-3,6H2,1H3,(H,17,20);3*1-5H;/q;;;;+1/p-1.
What are the key properties of 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one?
3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one has a molecular weight of 651.34 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(trifluoromethyl)-2-triphenylstannylsulfanylquinazolin-4-one is sourced from PubChem (CID 70432280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).