1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione

C23H22N4O3S2 — CID 24576306

IUPAC1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
SMILESC=CCn1c(SCc2cc(=O)n(C)c(=O)n2C)nc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C23H22N4O3S2/c1-5-10-27-21(29)19-17(15-8-6-14(2)7-9-15)13-31-20(19)24-22(27)32-12-16-11-18(28)26(4)23(30)25(16)3/h5-9,11,13H,1,10,12H2,2-4H3
InChIKeyNNSOFUXJODRCSN-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.31
Rot. Bonds6

About 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione (PubChem CID 24576306) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
PubChem CID24576306
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
SMILESC=CCn1c(SCc2cc(=O)n(C)c(=O)n2C)nc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C23H22N4O3S2/c1-5-10-27-21(29)19-17(15-8-6-14(2)7-9-15)13-31-20(19)24-22(27)32-12-16-11-18(28)26(4)23(30)25(16)3/h5-9,11,13H,1,10,12H2,2-4H3
InChIKeyNNSOFUXJODRCSN-UHFFFAOYSA-N
XLogP3.31
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 35150549
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4271002
5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3349683
2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914188
5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4568564
2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25468712
2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 44640440
5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3999789
2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914169
N'-[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]benzohydrazide
CID 3318905
5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 41479953

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione (CID 24576306) is 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione is C=CCn1c(SCc2cc(=O)n(C)c(=O)n2C)nc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
The InChIKey is NNSOFUXJODRCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-5-10-27-21(29)19-17(15-8-6-14(2)7-9-15)13-31-20(19)24-22(27)32-12-16-11-18(28)26(4)23(30)25(16)3/h5-9,11,13H,1,10,12H2,2-4H3.
What are the key properties of 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione has a molecular weight of 466.59 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24576306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).