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

C22H18N4O3S3 — CID 33336039

IUPAC2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nnc(SCc3nc4scc(-c5ccc(C)s5)c4c(=O)[nH]3)o2)cc1
InChIInChI=1S/C22H18N4O3S3/c1-12-3-8-16(32-12)15-10-30-21-19(15)20(27)23-17(24-21)11-31-22-26-25-18(29-22)9-13-4-6-14(28-2)7-5-13/h3-8,10H,9,11H2,1-2H3,(H,23,24,27)
InChIKeyFTYYLDUAMMIIKG-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.30
Rot. Bonds7

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

2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 33336039) has the molecular formula C22H18N4O3S3 and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID33336039
Molecular FormulaC22H18N4O3S3
Molecular Weight482.61 g/mol
Exact Mass482.05
IUPAC Name2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nnc(SCc3nc4scc(-c5ccc(C)s5)c4c(=O)[nH]3)o2)cc1
InChIInChI=1S/C22H18N4O3S3/c1-12-3-8-16(32-12)15-10-30-21-19(15)20(27)23-17(24-21)11-31-22-26-25-18(29-22)9-13-4-6-14(28-2)7-5-13/h3-8,10H,9,11H2,1-2H3,(H,23,24,27)
InChIKeyFTYYLDUAMMIIKG-UHFFFAOYSA-N
XLogP5.30
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
5-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868395
5-(5-methylthiophen-2-yl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 60528151
5-(5-methylthiophen-2-yl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24559064
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24623048
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 5025983
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
2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99136774
2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784587
5,6-dimethyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40566612

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 33336039) is 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(Cc2nnc(SCc3nc4scc(-c5ccc(C)s5)c4c(=O)[nH]3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FTYYLDUAMMIIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S3/c1-12-3-8-16(32-12)15-10-30-21-19(15)20(27)23-17(24-21)11-31-22-26-25-18(29-22)9-13-4-6-14(28-2)7-5-13/h3-8,10H,9,11H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 482.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 33336039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).