4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile

C24H20F3N3OS — CID 129017114

IUPAC4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
SMILESC=C1NC(c2ccc(C#N)cc2SC)C2=C(CCCC2=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3OS/c1-14-29-23(18-10-9-15(13-28)11-21(18)32-2)22-19(7-4-8-20(22)31)30(14)17-6-3-5-16(12-17)24(25,26)27/h3,5-6,9-12,23,29H,1,4,7-8H2,2H3
InChIKeyNSGWRPDLQBLFPV-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.93
Rot. Bonds3

About 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile

4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile (PubChem CID 129017114) has the molecular formula C24H20F3N3OS and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
PubChem CID129017114
Molecular FormulaC24H20F3N3OS
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
SMILESC=C1NC(c2ccc(C#N)cc2SC)C2=C(CCCC2=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3OS/c1-14-29-23(18-10-9-15(13-28)11-21(18)32-2)22-19(7-4-8-20(22)31)30(14)17-6-3-5-16(12-17)24(25,26)27/h3,5-6,9-12,23,29H,1,4,7-8H2,2H3
InChIKeyNSGWRPDLQBLFPV-UHFFFAOYSA-N
XLogP5.93
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
CID 90373607
(4S)-4-(4-cyano-2-methylsulfanylphenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 129017107
4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
CID 118699889
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
CID 131636268
(4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 123504747
4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
CID 90379123
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267
(4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-N-(2,2-dimethylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676539
3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
CID 146676495
4-[(4S)-1-[3-(difluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfonylbenzonitrile
CID 86270781
4-(4-cyanophenyl)-N-cyclopropyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676513

Frequently Asked Questions

What is the IUPAC name of 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile?
The IUPAC name of 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile (CID 129017114) is 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile?
The canonical SMILES for 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile is C=C1NC(c2ccc(C#N)cc2SC)C2=C(CCCC2=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile?
The InChIKey is NSGWRPDLQBLFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3OS/c1-14-29-23(18-10-9-15(13-28)11-21(18)32-2)22-19(7-4-8-20(22)31)30(14)17-6-3-5-16(12-17)24(25,26)27/h3,5-6,9-12,23,29H,1,4,7-8H2,2H3.
What are the key properties of 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile?
4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile has a molecular weight of 455.51 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile is sourced from PubChem (CID 129017114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).