8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline

C21H23N3O2S — CID 15053218

IUPAC8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline
SMILESC=CCN1CCCc2cccc(CS(=O)c3nc4ccc(OC)cc4[nH]3)c21
InChIInChI=1S/C21H23N3O2S/c1-3-11-24-12-5-8-15-6-4-7-16(20(15)24)14-27(25)21-22-18-10-9-17(26-2)13-19(18)23-21/h3-4,6-7,9-10,13H,1,5,8,11-12,14H2,2H3,(H,22,23)
InChIKeyTUQPUFHEJPBRBG-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.82
Rot. Bonds6

About 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline

8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline (PubChem CID 15053218) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline
PubChem CID15053218
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline
SMILESC=CCN1CCCc2cccc(CS(=O)c3nc4ccc(OC)cc4[nH]3)c21
InChIInChI=1S/C21H23N3O2S/c1-3-11-24-12-5-8-15-6-4-7-16(20(15)24)14-27(25)21-22-18-10-9-17(26-2)13-19(18)23-21/h3-4,6-7,9-10,13H,1,5,8,11-12,14H2,2H3,(H,22,23)
InChIKeyTUQPUFHEJPBRBG-UHFFFAOYSA-N
XLogP3.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-benzyl-3,4-dihydro-2H-quinoline
CID 15053225
6-methoxy-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
CID 13018818
1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrolidin-2-one
CID 15166251
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3-trimethylaniline
CID 14578624
6-methoxy-2-[(5-methyl-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-benzimidazole
CID 14306144
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylpyrimidin-4-amine
CID 14306142
[2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone
CID 57107128
1-ethyl-8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]-2-methyl-3,4-dihydro-2H-quinoline
CID 70437527
2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline
CID 70425313
N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine
CID 14685819
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-methyl-2,3-dihydroquinolin-4-one
CID 15053271
8-methoxy-2-prop-2-enyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 22904998

Frequently Asked Questions

What is the IUPAC name of 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline (CID 15053218) is 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline is C=CCN1CCCc2cccc(CS(=O)c3nc4ccc(OC)cc4[nH]3)c21.
What is the InChIKey of 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline?
The InChIKey is TUQPUFHEJPBRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-11-24-12-5-8-15-6-4-7-16(20(15)24)14-27(25)21-22-18-10-9-17(26-2)13-19(18)23-21/h3-4,6-7,9-10,13H,1,5,8,11-12,14H2,2H3,(H,22,23).
What are the key properties of 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline?
8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline has a molecular weight of 381.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 15053218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).