1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline

C21H24FN3O2S — CID 15053261

IUPAC1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline
SMILESCCN1CCC(C)c2cccc(CS(=O)c3nc4cc(OC)c(F)cc4[nH]3)c21
InChIInChI=1S/C21H24FN3O2S/c1-4-25-9-8-13(2)15-7-5-6-14(20(15)25)12-28(26)21-23-17-10-16(22)19(27-3)11-18(17)24-21/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,23,24)
InChIKeyPIQAOTIRENYFLR-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.35
Rot. Bonds5

About 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline

1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline (PubChem CID 15053261) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline
PubChem CID15053261
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline
SMILESCCN1CCC(C)c2cccc(CS(=O)c3nc4cc(OC)c(F)cc4[nH]3)c21
InChIInChI=1S/C21H24FN3O2S/c1-4-25-9-8-13(2)15-7-5-6-14(20(15)25)12-28(26)21-23-17-10-16(22)19(27-3)11-18(17)24-21/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,23,24)
InChIKeyPIQAOTIRENYFLR-UHFFFAOYSA-N
XLogP4.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline (CID 15053261) is 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline is CCN1CCC(C)c2cccc(CS(=O)c3nc4cc(OC)c(F)cc4[nH]3)c21.
What is the InChIKey of 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is PIQAOTIRENYFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-4-25-9-8-13(2)15-7-5-6-14(20(15)25)12-28(26)21-23-17-10-16(22)19(27-3)11-18(17)24-21/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,23,24).
What are the key properties of 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline?
1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 401.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 15053261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).