6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

C26H29N3O2S2 — CID 4209255

IUPAC6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCC(=O)c3cc(C)n(C)c3C)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C26H29N3O2S2/c1-7-22-17(4)23-24(33-22)27-26(29(25(23)31)13-19-10-8-15(2)9-11-19)32-14-21(30)20-12-16(3)28(6)18(20)5/h8-12H,7,13-14H2,1-6H3
InChIKeyWBYDZFCZZLIWGW-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.62
Rot. Bonds7

About 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 4209255) has the molecular formula C26H29N3O2S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID4209255
Molecular FormulaC26H29N3O2S2
Molecular Weight479.67 g/mol
Exact Mass479.17
IUPAC Name6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCC(=O)c3cc(C)n(C)c3C)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C26H29N3O2S2/c1-7-22-17(4)23-24(33-22)27-26(29(25(23)31)13-19-10-8-15(2)9-11-19)32-14-21(30)20-12-16(3)28(6)18(20)5/h8-12H,7,13-14H2,1-6H3
InChIKeyWBYDZFCZZLIWGW-UHFFFAOYSA-N
XLogP5.62
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Analyze 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]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

6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4645163
N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 24573326
6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 55516971
6-ethyl-5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18085493
3-benzyl-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2124688
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 5236608
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126118901
3-ethyl-2-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 41321162
6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4540419
N-(2,4-dimethylphenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126121674
2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2553294
ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3640977

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (CID 4209255) is 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(SCC(=O)c3cc(C)n(C)c3C)n(Cc3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WBYDZFCZZLIWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S2/c1-7-22-17(4)23-24(33-22)27-26(29(25(23)31)13-19-10-8-15(2)9-11-19)32-14-21(30)20-12-16(3)28(6)18(20)5/h8-12H,7,13-14H2,1-6H3.
What are the key properties of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 479.67 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4209255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).