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

C19H14N4OS — CID 664279

IUPAC4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1
InChIInChI=1S/C19H14N4OS/c1-11-20-17-12-6-2-5-9-15(12)24-18(17)19(21-11)25-10-16-22-13-7-3-4-8-14(13)23-16/h2-9H,10H2,1H3,(H,22,23)
InChIKeyFSHFRKKIBVABAJ-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.85
Rot. Bonds3

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

4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 664279) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID664279
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1
InChIInChI=1S/C19H14N4OS/c1-11-20-17-12-6-2-5-9-15(12)24-18(17)19(21-11)25-10-16-22-13-7-3-4-8-14(13)23-16/h2-9H,10H2,1H3,(H,22,23)
InChIKeyFSHFRKKIBVABAJ-UHFFFAOYSA-N
XLogP4.85
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.85
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-methyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine (CID 664279) is 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine is Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is FSHFRKKIBVABAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS/c1-11-20-17-12-6-2-5-9-15(12)24-18(17)19(21-11)25-10-16-22-13-7-3-4-8-14(13)23-16/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine?
4-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 346.42 g/mol, XLogP of 4.85, 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)-2-methyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 664279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).