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

C21H17ClN2OS — CID 28888874

IUPAC5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3sc(C)c(-c4ccc(Cl)c(C)c4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H17ClN2OS/c1-11-4-6-14(7-5-11)19-23-20(25)18-17(13(3)26-21(18)24-19)15-8-9-16(22)12(2)10-15/h4-10H,1-3H3,(H,23,24,25)
InChIKeyIMSSPYAPLKVFMP-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.90
Rot. Bonds2

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

5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28888874) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28888874
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC Name5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3sc(C)c(-c4ccc(Cl)c(C)c4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H17ClN2OS/c1-11-4-6-14(7-5-11)19-23-20(25)18-17(13(3)26-21(18)24-19)15-8-9-16(22)12(2)10-15/h4-10H,1-3H3,(H,23,24,25)
InChIKeyIMSSPYAPLKVFMP-UHFFFAOYSA-N
XLogP5.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890403
5-(3,4-dichlorophenyl)-6-methyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889177
5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868599
2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065001
5-(2-methoxy-5-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888892
2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889437
2-(2-chlorophenyl)-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868501
5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868538
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890552
5-(2,4-dichlorophenyl)-6-methyl-2-(1H-pyrrol-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167783703
6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321987

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28888874) is 5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2nc3sc(C)c(-c4ccc(Cl)c(C)c4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IMSSPYAPLKVFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c1-11-4-6-14(7-5-11)19-23-20(25)18-17(13(3)26-21(18)24-19)15-8-9-16(22)12(2)10-15/h4-10H,1-3H3,(H,23,24,25).
What are the key properties of 5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 380.90 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28888874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).