8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline

C19H21N3OS — CID 54463897

IUPAC8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline
SMILESCc1cc2c(c(C(C)S(=O)c3nc4ccccc4[nH]3)c1)NCCC2
InChIInChI=1S/C19H21N3OS/c1-12-10-14-6-5-9-20-18(14)15(11-12)13(2)24(23)19-21-16-7-3-4-8-17(16)22-19/h3-4,7-8,10-11,13,20H,5-6,9H2,1-2H3,(H,21,22)
InChIKeyXDNHHVJUXSFPDY-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.10
Rot. Bonds3

About 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline

8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline (PubChem CID 54463897) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline
PubChem CID54463897
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline
SMILESCc1cc2c(c(C(C)S(=O)c3nc4ccccc4[nH]3)c1)NCCC2
InChIInChI=1S/C19H21N3OS/c1-12-10-14-6-5-9-20-18(14)15(11-12)13(2)24(23)19-21-16-7-3-4-8-17(16)22-19/h3-4,7-8,10-11,13,20H,5-6,9H2,1-2H3,(H,21,22)
InChIKeyXDNHHVJUXSFPDY-UHFFFAOYSA-N
XLogP4.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline (CID 54463897) is 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline is Cc1cc2c(c(C(C)S(=O)c3nc4ccccc4[nH]3)c1)NCCC2.
What is the InChIKey of 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is XDNHHVJUXSFPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-12-10-14-6-5-9-20-18(14)15(11-12)13(2)24(23)19-21-16-7-3-4-8-17(16)22-19/h3-4,7-8,10-11,13,20H,5-6,9H2,1-2H3,(H,21,22).
What are the key properties of 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline?
8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 339.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-6-methyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 54463897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).