2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H22ClN3OS — CID 42911681

IUPAC2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CNC(C)c4ccc(Cl)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H22ClN3OS/c1-13-4-6-17(7-5-13)20-15(3)29-23-21(20)22(28)26-19(27-23)12-25-14(2)16-8-10-18(24)11-9-16/h4-11,14,25H,12H2,1-3H3,(H,26,27,28)
InChIKeyYNZJCBIJSPUQCQ-UHFFFAOYSA-N
MW423.97 g/mol
LogP5.77
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42911681) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42911681
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC Name2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CNC(C)c4ccc(Cl)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H22ClN3OS/c1-13-4-6-17(7-5-13)20-15(3)29-23-21(20)22(28)26-19(27-23)12-25-14(2)16-8-10-18(24)11-9-16/h4-11,14,25H,12H2,1-3H3,(H,26,27,28)
InChIKeyYNZJCBIJSPUQCQ-UHFFFAOYSA-N
XLogP5.77
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42911681) is 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(CNC(C)c4ccc(Cl)cc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YNZJCBIJSPUQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3OS/c1-13-4-6-17(7-5-13)20-15(3)29-23-21(20)22(28)26-19(27-23)12-25-14(2)16-8-10-18(24)11-9-16/h4-11,14,25H,12H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 423.97 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)ethylamino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42911681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).