4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine

C27H24N2O2S — CID 2151685

IUPAC4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cc(C)ccc2O3)cc1
InChIInChI=1S/C27H24N2O2S/c1-3-30-22-12-10-20(11-13-22)25-28-26-23(16-21-15-18(2)9-14-24(21)31-26)27(29-25)32-17-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3
InChIKeyRVUHTQSDZAHPKU-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.84
Rot. Bonds6

About 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine

4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine (PubChem CID 2151685) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine
PubChem CID2151685
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC Name4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cc(C)ccc2O3)cc1
InChIInChI=1S/C27H24N2O2S/c1-3-30-22-12-10-20(11-13-22)25-28-26-23(16-21-15-18(2)9-14-24(21)31-26)27(29-25)32-17-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3
InChIKeyRVUHTQSDZAHPKU-UHFFFAOYSA-N
XLogP6.84
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine (CID 2151685) is 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine is CCOc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2cc(C)ccc2O3)cc1.
What is the InChIKey of 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine?
The InChIKey is RVUHTQSDZAHPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S/c1-3-30-22-12-10-20(11-13-22)25-28-26-23(16-21-15-18(2)9-14-24(21)31-26)27(29-25)32-17-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine?
4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine has a molecular weight of 440.57 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(4-ethoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidine is sourced from PubChem (CID 2151685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).