5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H14BrClN2OS — CID 28868599

IUPAC5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(Br)c(-c2c(C)sc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c23)c1
InChIInChI=1S/C20H14BrClN2OS/c1-10-3-8-15(21)14(9-10)16-11(2)26-20-17(16)19(25)23-18(24-20)12-4-6-13(22)7-5-12/h3-9H,1-2H3,(H,23,24,25)
InChIKeySHVRXMRGQNQQMF-UHFFFAOYSA-N
MW445.77 g/mol
LogP6.35
Rot. Bonds2

About 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868599) has the molecular formula C20H14BrClN2OS and a molecular weight of 445.77 g/mol. Its IUPAC name is 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868599
Molecular FormulaC20H14BrClN2OS
Molecular Weight445.77 g/mol
Exact Mass443.97
IUPAC Name5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(Br)c(-c2c(C)sc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c23)c1
InChIInChI=1S/C20H14BrClN2OS/c1-10-3-8-15(21)14(9-10)16-11(2)26-20-17(16)19(25)23-18(24-20)12-4-6-13(22)7-5-12/h3-9H,1-2H3,(H,23,24,25)
InChIKeySHVRXMRGQNQQMF-UHFFFAOYSA-N
XLogP6.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.77
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-bromo-5-methylphenyl)-6-methyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889155
5-(2-methoxy-5-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888892
5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888874
5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167783703
2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889437
2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890432
2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868542
5-(2-bromo-5-methylphenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890199
5-(2,4-dichlorophenyl)-2,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47290736
5-(2-methoxy-5-methylphenyl)-6-methyl-2-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888740
5-(2,4-dichlorophenyl)-6-methyl-2-(6-oxo-1H-pyridazin-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 139015088
5-(3,4-dichlorophenyl)-6-methyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889177

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868599) is 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(Br)c(-c2c(C)sc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c23)c1.
What is the InChIKey of 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SHVRXMRGQNQQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2OS/c1-10-3-8-15(21)14(9-10)16-11(2)26-20-17(16)19(25)23-18(24-20)12-4-6-13(22)7-5-12/h3-9H,1-2H3,(H,23,24,25).
What are the key properties of 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 445.77 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).