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

C18H18N4OS2 — CID 16536441

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1n[nH]c(-c2cccs2)n1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H18N4OS2/c1-12(25-18-19-16(20-21-18)15-9-5-11-24-15)17(23)22-10-4-7-13-6-2-3-8-14(13)22/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,19,20,21)
InChIKeyLXLSLWHKZYVCSY-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.99
Rot. Bonds4

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 16536441) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID16536441
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1n[nH]c(-c2cccs2)n1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H18N4OS2/c1-12(25-18-19-16(20-21-18)15-9-5-11-24-15)17(23)22-10-4-7-13-6-2-3-8-14(13)22/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,19,20,21)
InChIKeyLXLSLWHKZYVCSY-UHFFFAOYSA-N
XLogP3.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
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-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 16536441) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1n[nH]c(-c2cccs2)n1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is LXLSLWHKZYVCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-12(25-18-19-16(20-21-18)15-9-5-11-24-15)17(23)22-10-4-7-13-6-2-3-8-14(13)22/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 370.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 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-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 16536441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).