4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine

C25H20N2OS — CID 7184550

IUPAC4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine
SMILESCc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C25H20N2OS/c1-17-11-13-19(14-12-17)23-26-24-21(15-20-9-5-6-10-22(20)28-24)25(27-23)29-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyXDQSQQNFYXZYGF-UHFFFAOYSA-N
MW396.52 g/mol
LogP6.44
Rot. Bonds4

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

4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine (PubChem CID 7184550) has the molecular formula C25H20N2OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine
PubChem CID7184550
Molecular FormulaC25H20N2OS
Molecular Weight396.52 g/mol
Exact Mass396.13
IUPAC Name4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine
SMILESCc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C25H20N2OS/c1-17-11-13-19(14-12-17)23-26-24-21(15-20-9-5-6-10-22(20)28-24)25(27-23)29-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyXDQSQQNFYXZYGF-UHFFFAOYSA-N
XLogP6.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine (CID 7184550) is 4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine is Cc1ccc(-c2nc3c(c(SCc4ccccc4)n2)Cc2ccccc2O3)cc1.
What is the InChIKey of 4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine?
The InChIKey is XDQSQQNFYXZYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2OS/c1-17-11-13-19(14-12-17)23-26-24-21(15-20-9-5-6-10-22(20)28-24)25(27-23)29-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3.
What are the key properties of 4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine?
4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine has a molecular weight of 396.52 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidine is sourced from PubChem (CID 7184550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).