6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

C20H22N4OS2 — CID 102594286

IUPAC6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC1=C(c2ccccc2)C2C(=O)N(CCCn3cncc3C)C(=S)NC2S1
InChIInChI=1S/C20H22N4OS2/c1-13-11-21-12-23(13)9-6-10-24-19(25)17-16(15-7-4-3-5-8-15)14(2)27-18(17)22-20(24)26/h3-5,7-8,11-12,17-18H,6,9-10H2,1-2H3,(H,22,26)
InChIKeyWFRIEEORYVICOZ-UHFFFAOYSA-N
MW398.56 g/mol
LogP3.42
Rot. Bonds5

About 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 102594286) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID102594286
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC1=C(c2ccccc2)C2C(=O)N(CCCn3cncc3C)C(=S)NC2S1
InChIInChI=1S/C20H22N4OS2/c1-13-11-21-12-23(13)9-6-10-24-19(25)17-16(15-7-4-3-5-8-15)14(2)27-18(17)22-20(24)26/h3-5,7-8,11-12,17-18H,6,9-10H2,1-2H3,(H,22,26)
InChIKeyWFRIEEORYVICOZ-UHFFFAOYSA-N
XLogP3.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594281
6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594287
6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594299
6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594300
US10562891, Example 153
CID 154826836
3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594294
3-(2-fluorophenyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-phenylpropanamide
CID 72880915
(3S)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide
CID 97275937
(3R)-3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide
CID 97275938
5-[fluoro(phenyl)methyl]-2-[2-[(5-methylimidazol-1-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 157467823
(3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
CID 11993640
1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one
CID 54096605

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (CID 102594286) is 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is CC1=C(c2ccccc2)C2C(=O)N(CCCn3cncc3C)C(=S)NC2S1.
What is the InChIKey of 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WFRIEEORYVICOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-13-11-21-12-23(13)9-6-10-24-19(25)17-16(15-7-4-3-5-8-15)14(2)27-18(17)22-20(24)26/h3-5,7-8,11-12,17-18H,6,9-10H2,1-2H3,(H,22,26).
What are the key properties of 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 102594286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).