1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane

C26H39N3OS — CID 143675181

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane
SMILESC=Cc1nc(SCC(=O)N2CCCc3ccccc32)cnc1/C=C\C.CC.CC.CC
InChIInChI=1S/C20H21N3OS.3C2H6/c1-3-8-17-16(4-2)22-19(13-21-17)25-14-20(24)23-12-7-10-15-9-5-6-11-18(15)23;3*1-2/h3-6,8-9,11,13H,2,7,10,12,14H2,1H3;3*1-2H3/b8-3-;;;
InChIKeyVDNVSWFBAOPGGT-XYAGXRERSA-N
MW441.69 g/mol
LogP7.30
Rot. Bonds5

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane (PubChem CID 143675181) has the molecular formula C26H39N3OS and a molecular weight of 441.69 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane
PubChem CID143675181
Molecular FormulaC26H39N3OS
Molecular Weight441.69 g/mol
Exact Mass441.28
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane
SMILESC=Cc1nc(SCC(=O)N2CCCc3ccccc32)cnc1/C=C\C.CC.CC.CC
InChIInChI=1S/C20H21N3OS.3C2H6/c1-3-8-17-16(4-2)22-19(13-21-17)25-14-20(24)23-12-7-10-15-9-5-6-11-18(15)23;3*1-2/h3-6,8-9,11,13H,2,7,10,12,14H2,1H3;3*1-2H3/b8-3-;;;
InChIKeyVDNVSWFBAOPGGT-XYAGXRERSA-N
XLogP7.30
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.69
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
(4E,5E)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-ethylidene-4-prop-2-enylideneimidazole-1-carbonitrile
CID 143329595
5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid
CID 16773754
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 27138971
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42294873
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylethanone
CID 8542155
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone
CID 4148851
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 855484
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one
CID 22580133
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 18569160
1-(3,4-dihydro-2H-quinolin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707962
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
CID 1169557

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane (CID 143675181) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane is C=Cc1nc(SCC(=O)N2CCCc3ccccc32)cnc1/C=C\C.CC.CC.CC.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane?
The InChIKey is VDNVSWFBAOPGGT-XYAGXRERSA-N. The full InChI is InChI=1S/C20H21N3OS.3C2H6/c1-3-8-17-16(4-2)22-19(13-21-17)25-14-20(24)23-12-7-10-15-9-5-6-11-18(15)23;3*1-2/h3-6,8-9,11,13H,2,7,10,12,14H2,1H3;3*1-2H3/b8-3-;;;.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane has a molecular weight of 441.69 g/mol, XLogP of 7.30, 5 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-[6-ethenyl-5-[(Z)-prop-1-enyl]pyrazin-2-yl]sulfanylethanone;ethane is sourced from PubChem (CID 143675181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).