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

C21H16Cl2N2O2S — CID 2792202

IUPAC3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2csc3ncn(Cc4ccc(Cl)cc4Cl)c(=O)c23)cc1
InChIInChI=1S/C21H16Cl2N2O2S/c1-2-27-16-7-4-13(5-8-16)17-11-28-20-19(17)21(26)25(12-24-20)10-14-3-6-15(22)9-18(14)23/h3-9,11-12H,2,10H2,1H3
InChIKeyGPBHJQAEHJMFHH-UHFFFAOYSA-N
MW431.34 g/mol
LogP5.88
Rot. Bonds5

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

3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 2792202) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID2792202
Molecular FormulaC21H16Cl2N2O2S
Molecular Weight431.34 g/mol
Exact Mass430.03
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2csc3ncn(Cc4ccc(Cl)cc4Cl)c(=O)c23)cc1
InChIInChI=1S/C21H16Cl2N2O2S/c1-2-27-16-7-4-13(5-8-16)17-11-28-20-19(17)21(26)25(12-24-20)10-14-3-6-15(22)9-18(14)23/h3-9,11-12H,2,10H2,1H3
InChIKeyGPBHJQAEHJMFHH-UHFFFAOYSA-N
XLogP5.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one (CID 2792202) is 3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one is CCOc1ccc(-c2csc3ncn(Cc4ccc(Cl)cc4Cl)c(=O)c23)cc1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GPBHJQAEHJMFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c1-2-27-16-7-4-13(5-8-16)17-11-28-20-19(17)21(26)25(12-24-20)10-14-3-6-15(22)9-18(14)23/h3-9,11-12H,2,10H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.34 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2792202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).