4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine

C17H10Cl2N2OS — CID 2012833

IUPAC4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc(CSc2ncnc3c2oc2ccccc23)c(Cl)c1
InChIInChI=1S/C17H10Cl2N2OS/c18-11-6-5-10(13(19)7-11)8-23-17-16-15(20-9-21-17)12-3-1-2-4-14(12)22-16/h1-7,9H,8H2
InChIKeyZKSHEVPSHGWHEB-UHFFFAOYSA-N
MW361.25 g/mol
LogP5.98
Rot. Bonds3

About 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine

4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 2012833) has the molecular formula C17H10Cl2N2OS and a molecular weight of 361.25 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID2012833
Molecular FormulaC17H10Cl2N2OS
Molecular Weight361.25 g/mol
Exact Mass359.99
IUPAC Name4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc(CSc2ncnc3c2oc2ccccc23)c(Cl)c1
InChIInChI=1S/C17H10Cl2N2OS/c18-11-6-5-10(13(19)7-11)8-23-17-16-15(20-9-21-17)12-3-1-2-4-14(12)22-16/h1-7,9H,8H2
InChIKeyZKSHEVPSHGWHEB-UHFFFAOYSA-N
XLogP5.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.25
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (CID 2012833) is 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is Clc1ccc(CSc2ncnc3c2oc2ccccc23)c(Cl)c1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ZKSHEVPSHGWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2OS/c18-11-6-5-10(13(19)7-11)8-23-17-16-15(20-9-21-17)12-3-1-2-4-14(12)22-16/h1-7,9H,8H2.
What are the key properties of 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 361.25 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 2012833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).