6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H14N4O5S2 — CID 2569185

IUPAC6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1sc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H14N4O5S2/c1-8-14-16(25)20-13(21-18(14)30-15(8)9(2)24)6-29-19-23-22-17(28-19)10-3-4-11-12(5-10)27-7-26-11/h3-5H,6-7H2,1-2H3,(H,20,21,25)
InChIKeyYATXNFLOZDLXEU-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.57
Rot. Bonds5

About 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2569185) has the molecular formula C19H14N4O5S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2569185
Molecular FormulaC19H14N4O5S2
Molecular Weight442.48 g/mol
Exact Mass442.04
IUPAC Name6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1sc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H14N4O5S2/c1-8-14-16(25)20-13(21-18(14)30-15(8)9(2)24)6-29-19-23-22-17(28-19)10-3-4-11-12(5-10)27-7-26-11/h3-5H,6-7H2,1-2H3,(H,20,21,25)
InChIKeyYATXNFLOZDLXEU-UHFFFAOYSA-N
XLogP3.57
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

10-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29201816
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 41156496
5,6-dimethyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40566612
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3617006
10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7854802
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46815651
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
5,6-dimethyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7839101
2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8743189
1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 41044655
2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17394352
6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882490

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2569185) is 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is CC(=O)c1sc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c(=O)c2c1C.
What is the InChIKey of 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YATXNFLOZDLXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5S2/c1-8-14-16(25)20-13(21-18(14)30-15(8)9(2)24)6-29-19-23-22-17(28-19)10-3-4-11-12(5-10)27-7-26-11/h3-5H,6-7H2,1-2H3,(H,20,21,25).
What are the key properties of 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 442.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2569185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).