4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine

C26H22N2O3S — CID 20874732

IUPAC4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cccc(OC)c2O3)cc1
InChIInChI=1S/C26H22N2O3S/c1-29-20-13-11-18(12-14-20)24-27-25-21(15-19-9-6-10-22(30-2)23(19)31-25)26(28-24)32-16-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyMGYXGGQRENBSDV-UHFFFAOYSA-N
MW442.54 g/mol
LogP6.15
Rot. Bonds6

About 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine

4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine (PubChem CID 20874732) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine
PubChem CID20874732
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cccc(OC)c2O3)cc1
InChIInChI=1S/C26H22N2O3S/c1-29-20-13-11-18(12-14-20)24-27-25-21(15-19-9-6-10-22(30-2)23(19)31-25)26(28-24)32-16-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
InChIKeyMGYXGGQRENBSDV-UHFFFAOYSA-N
XLogP6.15
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine (CID 20874732) is 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine is COc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cccc(OC)c2O3)cc1.
What is the InChIKey of 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine?
The InChIKey is MGYXGGQRENBSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-29-20-13-11-18(12-14-20)24-27-25-21(15-19-9-6-10-22(30-2)23(19)31-25)26(28-24)32-16-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine?
4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine has a molecular weight of 442.54 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-9-methoxy-2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidine is sourced from PubChem (CID 20874732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).