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

C22H19ClN2OS — CID 28890552

IUPAC2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H19ClN2OS/c1-3-17-19(15-9-10-16(23)13(2)11-15)20-21(26)24-18(25-22(20)27-17)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyPJFHMQIVDKLDPV-UHFFFAOYSA-N
MW394.93 g/mol
LogP5.77
Rot. Bonds4

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

2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28890552) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28890552
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H19ClN2OS/c1-3-17-19(15-9-10-16(23)13(2)11-15)20-21(26)24-18(25-22(20)27-17)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyPJFHMQIVDKLDPV-UHFFFAOYSA-N
XLogP5.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chloro-3-methylphenyl)-6-ethyl-2-(2-methoxyethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868288
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-ethyl-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868484
5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888480
5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110311818
5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889183
5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868416
5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888874
5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890227
6-ethyl-2-(2-methoxyethyl)-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868283
5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868539
2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167495691

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28890552) is 2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1-c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PJFHMQIVDKLDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c1-3-17-19(15-9-10-16(23)13(2)11-15)20-21(26)24-18(25-22(20)27-17)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,24,25,26).
What are the key properties of 2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.93 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28890552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).