5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one

C20H15BrN2OS — CID 7674391

IUPAC5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C20H15BrN2OS/c1-13-4-2-3-5-15(13)10-23-12-22-19-18(20(23)24)17(11-25-19)14-6-8-16(21)9-7-14/h2-9,11-12H,10H2,1H3
InChIKeyKQVRLCKAILXVTP-UHFFFAOYSA-N
MW411.32 g/mol
LogP5.24
Rot. Bonds3

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

5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 7674391) has the molecular formula C20H15BrN2OS and a molecular weight of 411.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID7674391
Molecular FormulaC20H15BrN2OS
Molecular Weight411.32 g/mol
Exact Mass410.01
IUPAC Name5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C20H15BrN2OS/c1-13-4-2-3-5-15(13)10-23-12-22-19-18(20(23)24)17(11-25-19)14-6-8-16(21)9-7-14/h2-9,11-12H,10H2,1H3
InChIKeyKQVRLCKAILXVTP-UHFFFAOYSA-N
XLogP5.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
5-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 2792360
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2076427
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 20999101
6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
CID 7488391
2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile
CID 16624074
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 7674391) is 5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O.
What is the InChIKey of 5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KQVRLCKAILXVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2OS/c1-13-4-2-3-5-15(13)10-23-12-22-19-18(20(23)24)17(11-25-19)14-6-8-16(21)9-7-14/h2-9,11-12H,10H2,1H3.
What are the key properties of 5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 411.32 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7674391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).