1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone

C21H21N3O2S — CID 3493315

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
SMILESCOc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C21H21N3O2S/c1-26-18-9-4-8-17(14-18)23-13-11-22-21(23)27-15-20(25)24-12-5-7-16-6-2-3-10-19(16)24/h2-4,6,8-11,13-14H,5,7,12,15H2,1H3
InChIKeyPKPXZQCXOLPDDF-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.95
Rot. Bonds5

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone (PubChem CID 3493315) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
PubChem CID3493315
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
SMILESCOc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C21H21N3O2S/c1-26-18-9-4-8-17(14-18)23-13-11-22-21(23)27-15-20(25)24-12-5-7-16-6-2-3-10-19(16)24/h2-4,6,8-11,13-14H,5,7,12,15H2,1H3
InChIKeyPKPXZQCXOLPDDF-UHFFFAOYSA-N
XLogP3.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone (CID 3493315) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone is COc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is PKPXZQCXOLPDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-26-18-9-4-8-17(14-18)23-13-11-22-21(23)27-15-20(25)24-12-5-7-16-6-2-3-10-19(16)24/h2-4,6,8-11,13-14H,5,7,12,15H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 379.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 3493315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).