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

C22H25N3O4S3 — CID 29466192

IUPAC3-ethyl-5,6-dimethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H25N3O4S3/c1-5-24-21(27)19-13(2)14(3)31-20(19)23-22(24)30-12-18(26)16-8-9-17-15(11-16)7-6-10-25(17)32(4,28)29/h8-9,11H,5-7,10,12H2,1-4H3
InChIKeyWZSXUCMWYHNDHF-UHFFFAOYSA-N
MW491.66 g/mol
LogP3.78
Rot. Bonds6

About 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

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 (PubChem CID 29466192) has the molecular formula C22H25N3O4S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-ethyl-5,6-dimethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID29466192
Molecular FormulaC22H25N3O4S3
Molecular Weight491.66 g/mol
Exact Mass491.10
IUPAC Name3-ethyl-5,6-dimethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H25N3O4S3/c1-5-24-21(27)19-13(2)14(3)31-20(19)23-22(24)30-12-18(26)16-8-9-17-15(11-16)7-6-10-25(17)32(4,28)29/h8-9,11H,5-7,10,12H2,1-4H3
InChIKeyWZSXUCMWYHNDHF-UHFFFAOYSA-N
XLogP3.78
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 29390402
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
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
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 84602913
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 55996768
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7739501
1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626894
3-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 111537016
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41061350
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 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?
The InChIKey is WZSXUCMWYHNDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S3/c1-5-24-21(27)19-13(2)14(3)31-20(19)23-22(24)30-12-18(26)16-8-9-17-15(11-16)7-6-10-25(17)32(4,28)29/h8-9,11H,5-7,10,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 491.66 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29466192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).