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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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).