2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine

C22H22N2O2S — CID 20874842

IUPAC2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc3c(c(SCC)n2)Cc2cccc(C)c2O3)cc1
InChIInChI=1S/C22H22N2O2S/c1-4-25-17-11-9-15(10-12-17)20-23-21-18(22(24-20)27-5-2)13-16-8-6-7-14(3)19(16)26-21/h6-12H,4-5,13H2,1-3H3
InChIKeyZPNSTOWGZGPOKD-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.66
Rot. Bonds5

About 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine

2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine (PubChem CID 20874842) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine
PubChem CID20874842
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc3c(c(SCC)n2)Cc2cccc(C)c2O3)cc1
InChIInChI=1S/C22H22N2O2S/c1-4-25-17-11-9-15(10-12-17)20-23-21-18(22(24-20)27-5-2)13-16-8-6-7-14(3)19(16)26-21/h6-12H,4-5,13H2,1-3H3
InChIKeyZPNSTOWGZGPOKD-UHFFFAOYSA-N
XLogP5.66
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine?
The IUPAC name of 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine (CID 20874842) is 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine is CCOc1ccc(-c2nc3c(c(SCC)n2)Cc2cccc(C)c2O3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine?
The InChIKey is ZPNSTOWGZGPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-4-25-17-11-9-15(10-12-17)20-23-21-18(22(24-20)27-5-2)13-16-8-6-7-14(3)19(16)26-21/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine?
2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine has a molecular weight of 378.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine is sourced from PubChem (CID 20874842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).