3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C22H16N4O3S2 — CID 4127637

IUPAC3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C22H16N4O3S2/c1-29-16-7-5-15(6-8-16)26-21(28)20-17(9-11-30-20)24-22(26)31-13-14-12-19(27)25-10-3-2-4-18(25)23-14/h2-12H,13H2,1H3
InChIKeyARUHNAGDRFQIPO-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.76
Rot. Bonds5

About 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 4127637) has the molecular formula C22H16N4O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID4127637
Molecular FormulaC22H16N4O3S2
Molecular Weight448.53 g/mol
Exact Mass448.07
IUPAC Name3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C22H16N4O3S2/c1-29-16-7-5-15(6-8-16)26-21(28)20-17(9-11-30-20)24-22(26)31-13-14-12-19(27)25-10-3-2-4-18(25)23-14/h2-12H,13H2,1H3
InChIKeyARUHNAGDRFQIPO-UHFFFAOYSA-N
XLogP3.76
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 5201796
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 4146313
3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4135193
3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4146311
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 43033374
3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5005020
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 5052920
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351
2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 20917907
3-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373210

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 4127637) is 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ARUHNAGDRFQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S2/c1-29-16-7-5-15(6-8-16)26-21(28)20-17(9-11-30-20)24-22(26)31-13-14-12-19(27)25-10-3-2-4-18(25)23-14/h2-12H,13H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 448.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4127637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).