2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one

C26H24N2O2S — CID 18286837

IUPAC2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
SMILESCCn1c(SC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C26H24N2O2S/c1-4-28-25(30)21-7-5-6-8-22(21)27-26(28)31-24(20-15-11-18(3)12-16-20)23(29)19-13-9-17(2)10-14-19/h5-16,24H,4H2,1-3H3
InChIKeyNKDCBCFZVCTNLD-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.75
Rot. Bonds6

About 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one

2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one (PubChem CID 18286837) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
PubChem CID18286837
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
SMILESCCn1c(SC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C26H24N2O2S/c1-4-28-25(30)21-7-5-6-8-22(21)27-26(28)31-24(20-15-11-18(3)12-16-20)23(29)19-13-9-17(2)10-14-19/h5-16,24H,4H2,1-3H3
InChIKeyNKDCBCFZVCTNLD-UHFFFAOYSA-N
XLogP5.75
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 40815594
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 7171382
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one
CID 16538776
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 51234387
2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4814028
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824508
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanylquinazolin-4-one
CID 110883403
ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate
CID 9360454
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one?
The IUPAC name of 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one (CID 18286837) is 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one is CCn1c(SC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one?
The InChIKey is NKDCBCFZVCTNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-4-28-25(30)21-7-5-6-8-22(21)27-26(28)31-24(20-15-11-18(3)12-16-20)23(29)19-13-9-17(2)10-14-19/h5-16,24H,4H2,1-3H3.
What are the key properties of 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one?
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one has a molecular weight of 428.56 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one is sourced from PubChem (CID 18286837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).