4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine

C18H12N4OS — CID 663661

IUPAC4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1
InChIInChI=1S/C18H12N4OS/c1-4-8-14-11(5-1)16-17(23-14)18(20-10-19-16)24-9-15-21-12-6-2-3-7-13(12)22-15/h1-8,10H,9H2,(H,21,22)
InChIKeyVXLSYPVPTOYMJS-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.54
Rot. Bonds3

About 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine

4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 663661) has the molecular formula C18H12N4OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID663661
Molecular FormulaC18H12N4OS
Molecular Weight332.39 g/mol
Exact Mass332.07
IUPAC Name4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1
InChIInChI=1S/C18H12N4OS/c1-4-8-14-11(5-1)16-17(23-14)18(20-10-19-16)24-9-15-21-12-6-2-3-7-13(12)22-15/h1-8,10H,9H2,(H,21,22)
InChIKeyVXLSYPVPTOYMJS-UHFFFAOYSA-N
XLogP4.54
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine (CID 663661) is 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is VXLSYPVPTOYMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4OS/c1-4-8-14-11(5-1)16-17(23-14)18(20-10-19-16)24-9-15-21-12-6-2-3-7-13(12)22-15/h1-8,10H,9H2,(H,21,22).
What are the key properties of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 332.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 663661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).