2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine

C24H18N2OS2 — CID 3839757

IUPAC2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ccc(CSc2nc(Oc3ccccc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C24H18N2OS2/c1-16-11-13-17(14-12-16)15-28-24-25-21-19-9-5-6-10-20(19)29-22(21)23(26-24)27-18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyPUYZGDZBRDLRRW-UHFFFAOYSA-N
MW414.56 g/mol
LogP7.24
Rot. Bonds5

About 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine

2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 3839757) has the molecular formula C24H18N2OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID3839757
Molecular FormulaC24H18N2OS2
Molecular Weight414.56 g/mol
Exact Mass414.09
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ccc(CSc2nc(Oc3ccccc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C24H18N2OS2/c1-16-11-13-17(14-12-16)15-28-24-25-21-19-9-5-6-10-20(19)29-22(21)23(26-24)27-18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyPUYZGDZBRDLRRW-UHFFFAOYSA-N
XLogP7.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine (CID 3839757) is 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine is Cc1ccc(CSc2nc(Oc3ccccc3)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is PUYZGDZBRDLRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2OS2/c1-16-11-13-17(14-12-16)15-28-24-25-21-19-9-5-6-10-20(19)29-22(21)23(26-24)27-18-7-3-2-4-8-18/h2-14H,15H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine?
2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 414.56 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-4-phenoxy-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 3839757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).