3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C22H23N3O4S2 — CID 29390402

IUPAC3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4S2/c1-3-24-21(27)17-8-4-5-9-18(17)23-22(24)30-14-20(26)16-10-11-19-15(13-16)7-6-12-25(19)31(2,28)29/h4-5,8-11,13H,3,6-7,12,14H2,1-2H3
InChIKeyUFUCDEGTLMEHQW-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.10
Rot. Bonds6

About 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 29390402) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID29390402
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4S2/c1-3-24-21(27)17-8-4-5-9-18(17)23-22(24)30-14-20(26)16-10-11-19-15(13-16)7-6-12-25(19)31(2,28)29/h4-5,8-11,13H,3,6-7,12,14H2,1-2H3
InChIKeyUFUCDEGTLMEHQW-UHFFFAOYSA-N
XLogP3.10
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-ethyl-5,6-dimethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 29466192
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671
2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 7954355
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449489
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 40772318
N-[2-[4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]phenyl]ethyl]methanesulfonamide
CID 24527911
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 7173181
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 43026303
3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4813760

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 29390402) is 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one is CCn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is UFUCDEGTLMEHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-3-24-21(27)17-8-4-5-9-18(17)23-22(24)30-14-20(26)16-10-11-19-15(13-16)7-6-12-25(19)31(2,28)29/h4-5,8-11,13H,3,6-7,12,14H2,1-2H3.
What are the key properties of 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 457.58 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 29390402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).