1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

C21H21N3OS — CID 1169875

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H21N3OS/c1-23-19(17-8-3-2-4-9-17)14-22-21(23)26-15-20(25)24-13-7-11-16-10-5-6-12-18(16)24/h2-6,8-10,12,14H,7,11,13,15H2,1H3
InChIKeyWBBVMMSAGSJBTM-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.16
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (PubChem CID 1169875) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
PubChem CID1169875
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H21N3OS/c1-23-19(17-8-3-2-4-9-17)14-22-21(23)26-15-20(25)24-13-7-11-16-10-5-6-12-18(16)24/h2-6,8-10,12,14H,7,11,13,15H2,1H3
InChIKeyWBBVMMSAGSJBTM-UHFFFAOYSA-N
XLogP4.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (CID 1169875) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The InChIKey is WBBVMMSAGSJBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-23-19(17-8-3-2-4-9-17)14-22-21(23)26-15-20(25)24-13-7-11-16-10-5-6-12-18(16)24/h2-6,8-10,12,14H,7,11,13,15H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone has a molecular weight of 363.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 1169875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).