5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one

C19H22N2O2S2 — CID 112778488

IUPAC5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCSc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)n1C
InChIInChI=1S/C19H22N2O2S2/c1-5-23-8-9-24-19-20-17-16(18(22)21(19)4)15(11-25-17)14-7-6-12(2)13(3)10-14/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyDMWYPBYUSYEUAW-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.41
Rot. Bonds6

About 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 112778488) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID112778488
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCSc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)n1C
InChIInChI=1S/C19H22N2O2S2/c1-5-23-8-9-24-19-20-17-16(18(22)21(19)4)15(11-25-17)14-7-6-12(2)13(3)10-14/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyDMWYPBYUSYEUAW-UHFFFAOYSA-N
XLogP4.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 112778487
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-ethylacetamide
CID 41297862
propan-2-yl 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 7974020
5-(3,4-dimethylphenyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 43046231
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 41297871
(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8988383
3-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16570333
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46788064
3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 33287086
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899852
5-(3,4-dimethylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868432

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one (CID 112778488) is 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one is CCOCCSc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)n1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DMWYPBYUSYEUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-5-23-8-9-24-19-20-17-16(18(22)21(19)4)15(11-25-17)14-7-6-12(2)13(3)10-14/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 374.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112778488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).