1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

C22H18N4O3S2 — CID 75271545

IUPAC1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCSc1ccc(-c2noc(CN3C(=O)N(c4ccccc4)C(=O)C4SC=CC43)n2)cc1
InChIInChI=1S/C22H18N4O3S2/c1-30-16-9-7-14(8-10-16)20-23-18(29-24-20)13-25-17-11-12-31-19(17)21(27)26(22(25)28)15-5-3-2-4-6-15/h2-12,17,19H,13H2,1H3
InChIKeyQNGQIPBUIXBFBR-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.43
Rot. Bonds5

About 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 75271545) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
PubChem CID75271545
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCSc1ccc(-c2noc(CN3C(=O)N(c4ccccc4)C(=O)C4SC=CC43)n2)cc1
InChIInChI=1S/C22H18N4O3S2/c1-30-16-9-7-14(8-10-16)20-23-18(29-24-20)13-25-17-11-12-31-19(17)21(27)26(22(25)28)15-5-3-2-4-6-15/h2-12,17,19H,13H2,1H3
InChIKeyQNGQIPBUIXBFBR-UHFFFAOYSA-N
XLogP4.43
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271443
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271475
3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271360
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920684
2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921449
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 53017905
methyl-[(4-methylsulfanylphenyl)methyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
CID 9198972
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741690

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (CID 75271545) is 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is CSc1ccc(-c2noc(CN3C(=O)N(c4ccccc4)C(=O)C4SC=CC43)n2)cc1.
What is the InChIKey of 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QNGQIPBUIXBFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c1-30-16-9-7-14(8-10-16)20-23-18(29-24-20)13-25-17-11-12-31-19(17)21(27)26(22(25)28)15-5-3-2-4-6-15/h2-12,17,19H,13H2,1H3.
What are the key properties of 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 450.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 75271545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).