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

C21H16Cl2N2O2S — CID 28868656

IUPAC2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2c(C)sc3nc(Cc4ccc(Cl)cc4Cl)[nH]c(=O)c23)c1
InChIInChI=1S/C21H16Cl2N2O2S/c1-11-18(13-4-3-5-15(8-13)27-2)19-20(26)24-17(25-21(19)28-11)9-12-6-7-14(22)10-16(12)23/h3-8,10H,9H2,1-2H3,(H,24,25,26)
InChIKeyOTWUNRDAWOWXRX-UHFFFAOYSA-N
MW431.34 g/mol
LogP5.87
Rot. Bonds4

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

2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868656) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868656
Molecular FormulaC21H16Cl2N2O2S
Molecular Weight431.34 g/mol
Exact Mass430.03
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2c(C)sc3nc(Cc4ccc(Cl)cc4Cl)[nH]c(=O)c23)c1
InChIInChI=1S/C21H16Cl2N2O2S/c1-11-18(13-4-3-5-15(8-13)27-2)19-20(26)24-17(25-21(19)28-11)9-12-6-7-14(22)10-16(12)23/h3-8,10H,9H2,1-2H3,(H,24,25,26)
InChIKeyOTWUNRDAWOWXRX-UHFFFAOYSA-N
XLogP5.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868669
5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890227
5-(3-methoxyphenyl)-6-methyl-2-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868102
2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167813649
5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890403
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889882
2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889797
6-ethyl-2-(2-methoxyethyl)-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868283
5-(2,4-dichlorophenyl)-2,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47290736
2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890432
2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868644
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868656) is 2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1cccc(-c2c(C)sc3nc(Cc4ccc(Cl)cc4Cl)[nH]c(=O)c23)c1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OTWUNRDAWOWXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c1-11-18(13-4-3-5-15(8-13)27-2)19-20(26)24-17(25-21(19)28-11)9-12-6-7-14(22)10-16(12)23/h3-8,10H,9H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.34 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).