3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one

C21H16N2O3S2 — CID 5201796

IUPAC3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C21H16N2O3S2/c1-26-16-9-7-15(8-10-16)23-20(25)19-17(11-12-27-19)22-21(23)28-13-18(24)14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyVPNDSPQWPMBZDL-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.43
Rot. Bonds6

About 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one

3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 5201796) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID5201796
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C21H16N2O3S2/c1-26-16-9-7-15(8-10-16)23-20(25)19-17(11-12-27-19)22-21(23)28-13-18(24)14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyVPNDSPQWPMBZDL-UHFFFAOYSA-N
XLogP4.43
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 5052920
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 20917907
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
1-[2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 39346501
3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4127637
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53366563
3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 2375017
N-(3-acetylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328893
N-(3-methylbutan-2-yl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 17411558

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one (CID 5201796) is 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is VPNDSPQWPMBZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-26-16-9-7-15(8-10-16)23-20(25)19-17(11-12-27-19)22-21(23)28-13-18(24)14-5-3-2-4-6-14/h2-12H,13H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one?
3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 408.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 5201796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).