1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone

C21H18N6OS — CID 18554461

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2-c1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C21H18N6OS/c28-18(26-12-6-8-15-7-4-5-11-17(15)26)13-29-21-19-20(22-14-23-21)27(25-24-19)16-9-2-1-3-10-16/h1-5,7,9-11,14H,6,8,12-13H2
InChIKeyHYWBWFCVAQZELC-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.28
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone (PubChem CID 18554461) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
PubChem CID18554461
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2-c1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C21H18N6OS/c28-18(26-12-6-8-15-7-4-5-11-17(15)26)13-29-21-19-20(22-14-23-21)27(25-24-19)16-9-2-1-3-10-16/h1-5,7,9-11,14H,6,8,12-13H2
InChIKeyHYWBWFCVAQZELC-UHFFFAOYSA-N
XLogP3.28
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
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CID 42294873
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7200055
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2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
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1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]ethanone
CID 1150059
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 16507663
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,6-dimethylquinolin-2-yl)sulfanylethanone
CID 1143736
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1132474

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone (CID 18554461) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone is O=C(CSc1ncnc2c1nnn2-c1ccccc1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone?
The InChIKey is HYWBWFCVAQZELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c28-18(26-12-6-8-15-7-4-5-11-17(15)26)13-29-21-19-20(22-14-23-21)27(25-24-19)16-9-2-1-3-10-16/h1-5,7,9-11,14H,6,8,12-13H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone has a molecular weight of 402.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone is sourced from PubChem (CID 18554461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).