5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one

C21H18N2OS — CID 17013524

IUPAC5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(C(C)c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C21H18N2OS/c1-14-8-10-17(11-9-14)18-12-25-20-19(18)21(24)23(13-22-20)15(2)16-6-4-3-5-7-16/h3-13,15H,1-2H3
InChIKeyOTGSRHNXVDVWGZ-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.04
Rot. Bonds3

About 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one

5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 17013524) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID17013524
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(C(C)c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C21H18N2OS/c1-14-8-10-17(11-9-14)18-12-25-20-19(18)21(24)23(13-22-20)15(2)16-6-4-3-5-7-16/h3-13,15H,1-2H3
InChIKeyOTGSRHNXVDVWGZ-UHFFFAOYSA-N
XLogP5.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethyl-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 19245041
propan-2-yl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 3600213
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823
3-amino-5-(4-phenylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 853231
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 1191475
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
2-ethoxyethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4991597
propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4991600
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one (CID 17013524) is 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(C(C)c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OTGSRHNXVDVWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-14-8-10-17(11-9-14)18-12-25-20-19(18)21(24)23(13-22-20)15(2)16-6-4-3-5-7-16/h3-13,15H,1-2H3.
What are the key properties of 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one?
5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 346.46 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17013524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).