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

C20H16N4OS — CID 3539762

IUPAC4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCCc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1
InChIInChI=1S/C20H16N4OS/c1-2-16-23-18-12-7-3-6-10-15(12)25-19(18)20(24-16)26-11-17-21-13-8-4-5-9-14(13)22-17/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyWXQKMEKGFHCGIX-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.11
Rot. Bonds4

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

4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 3539762) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID3539762
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCCc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1
InChIInChI=1S/C20H16N4OS/c1-2-16-23-18-12-7-3-6-10-15(12)25-19(18)20(24-16)26-11-17-21-13-8-4-5-9-14(13)22-17/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyWXQKMEKGFHCGIX-UHFFFAOYSA-N
XLogP5.11
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.11
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)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine (CID 3539762) is 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine is CCc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is WXQKMEKGFHCGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-2-16-23-18-12-7-3-6-10-15(12)25-19(18)20(24-16)26-11-17-21-13-8-4-5-9-14(13)22-17/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine?
4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 360.44 g/mol, XLogP of 5.11, 4 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)-2-ethyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 3539762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).