2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H11Cl3N2OS — CID 82065001

IUPAC2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Cl)[nH]c(=O)c2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3N2OS/c1-6(16)13-19-14(21)12-11(7(2)22-15(12)20-13)8-3-4-9(17)10(18)5-8/h3-6H,1-2H3,(H,19,20,21)
InChIKeyOUPJWSQTZYGXNJ-UHFFFAOYSA-N
MW373.69 g/mol
LogP5.57
Rot. Bonds2

About 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82065001) has the molecular formula C15H11Cl3N2OS and a molecular weight of 373.69 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82065001
Molecular FormulaC15H11Cl3N2OS
Molecular Weight373.69 g/mol
Exact Mass371.97
IUPAC Name2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Cl)[nH]c(=O)c2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3N2OS/c1-6(16)13-19-14(21)12-11(7(2)22-15(12)20-13)8-3-4-9(17)10(18)5-8/h3-6H,1-2H3,(H,19,20,21)
InChIKeyOUPJWSQTZYGXNJ-UHFFFAOYSA-N
XLogP5.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dichlorophenyl)-6-methyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889177
5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888874
5-(3-methoxyphenyl)-6-methyl-2-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868102
5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890227
5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890403
5-(2,4-dichlorophenyl)-2,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47290736
2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42911681
5-(3,4-dichlorophenyl)-6-ethyl-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868484
2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898408
2-(2-chlorophenyl)-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868501
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167813649

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82065001) is 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C(C)Cl)[nH]c(=O)c2c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OUPJWSQTZYGXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2OS/c1-6(16)13-19-14(21)12-11(7(2)22-15(12)20-13)8-3-4-9(17)10(18)5-8/h3-6H,1-2H3,(H,19,20,21).
What are the key properties of 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 373.69 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82065001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).