3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one

C26H26N2O2S2 — CID 4225363

IUPAC3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-n2c(SCC3CCCCO3)nc3cc(-c4ccccc4)sc3c2=O)c1
InChIInChI=1S/C26H26N2O2S2/c1-17-11-12-18(2)22(14-17)28-25(29)24-21(15-23(32-24)19-8-4-3-5-9-19)27-26(28)31-16-20-10-6-7-13-30-20/h3-5,8-9,11-12,14-15,20H,6-7,10,13,16H2,1-2H3
InChIKeyIZEKBRBKYIDOMW-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.39
Rot. Bonds5

About 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one

3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 4225363) has the molecular formula C26H26N2O2S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID4225363
Molecular FormulaC26H26N2O2S2
Molecular Weight462.64 g/mol
Exact Mass462.14
IUPAC Name3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-n2c(SCC3CCCCO3)nc3cc(-c4ccccc4)sc3c2=O)c1
InChIInChI=1S/C26H26N2O2S2/c1-17-11-12-18(2)22(14-17)28-25(29)24-21(15-23(32-24)19-8-4-3-5-9-19)27-26(28)31-16-20-10-6-7-13-30-20/h3-5,8-9,11-12,14-15,20H,6-7,10,13,16H2,1-2H3
InChIKeyIZEKBRBKYIDOMW-UHFFFAOYSA-N
XLogP6.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(2-methoxy-5-methylphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2609669
3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 2432748
2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 2429363
3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 4812088
3-(2-methoxyphenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 9360924
3-(5-methyl-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 95737542
3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850364
2-(oxolan-2-ylmethylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 16533643
3-methyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850370
3-(3-chloro-4-fluorophenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2606598
3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 42966765
3-ethyl-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 25467275

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 4225363) is 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one is Cc1ccc(C)c(-n2c(SCC3CCCCO3)nc3cc(-c4ccccc4)sc3c2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is IZEKBRBKYIDOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S2/c1-17-11-12-18(2)22(14-17)28-25(29)24-21(15-23(32-24)19-8-4-3-5-9-19)27-26(28)31-16-20-10-6-7-13-30-20/h3-5,8-9,11-12,14-15,20H,6-7,10,13,16H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one?
3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 462.64 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4225363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).