1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H20N4OS2 — CID 2213124

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccs1
InChIInChI=1S/C19H20N4OS2/c1-2-22-18(16-10-6-12-25-16)20-21-19(22)26-13-17(24)23-11-5-8-14-7-3-4-9-15(14)23/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3
InChIKeyDGZQZYOFQABLGA-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.10
Rot. Bonds5

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2213124) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2213124
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccs1
InChIInChI=1S/C19H20N4OS2/c1-2-22-18(16-10-6-12-25-16)20-21-19(22)26-13-17(24)23-11-5-8-14-7-3-4-9-15(14)23/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3
InChIKeyDGZQZYOFQABLGA-UHFFFAOYSA-N
XLogP4.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2213124) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccs1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DGZQZYOFQABLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-2-22-18(16-10-6-12-25-16)20-21-19(22)26-13-17(24)23-11-5-8-14-7-3-4-9-15(14)23/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 384.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2213124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).