2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one

C26H28F2N2O3S — CID 51693907

IUPAC2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C26H28F2N2O3S/c1-15-11-12-23(33-25(27)28)19(13-15)22(31)14-34-26-29-20-9-5-4-8-18(20)24(32)30(26)21-10-6-7-16(2)17(21)3/h4-5,8-9,11-13,16-17,21,25H,6-7,10,14H2,1-3H3/t16-,17-,21-/m0/s1
InChIKeyPNBXZCAIGSODJH-FIKGOQFSSA-N
MW486.58 g/mol
LogP6.28
Rot. Bonds7

About 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one

2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one (PubChem CID 51693907) has the molecular formula C26H28F2N2O3S and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one
PubChem CID51693907
Molecular FormulaC26H28F2N2O3S
Molecular Weight486.58 g/mol
Exact Mass486.18
IUPAC Name2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C26H28F2N2O3S/c1-15-11-12-23(33-25(27)28)19(13-15)22(31)14-34-26-29-20-9-5-4-8-18(20)24(32)30(26)21-10-6-7-16(2)17(21)3/h4-5,8-9,11-13,16-17,21,25H,6-7,10,14H2,1-3H3/t16-,17-,21-/m0/s1
InChIKeyPNBXZCAIGSODJH-FIKGOQFSSA-N
XLogP6.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2577825
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one
CID 4967428
3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 4833415
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 11892366
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 11911147
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 11892351
3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911214
3-cyclopropyl-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8981402
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911213

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one?
The IUPAC name of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one (CID 51693907) is 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one?
The canonical SMILES for 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one is Cc1ccc(OC(F)F)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@H]2CCC[C@H](C)[C@@H]2C)c1.
What is the InChIKey of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one?
The InChIKey is PNBXZCAIGSODJH-FIKGOQFSSA-N. The full InChI is InChI=1S/C26H28F2N2O3S/c1-15-11-12-23(33-25(27)28)19(13-15)22(31)14-34-26-29-20-9-5-4-8-18(20)24(32)30(26)21-10-6-7-16(2)17(21)3/h4-5,8-9,11-13,16-17,21,25H,6-7,10,14H2,1-3H3/t16-,17-,21-/m0/s1.
What are the key properties of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one?
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one has a molecular weight of 486.58 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one is sourced from PubChem (CID 51693907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).