2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one

C21H20N4O2S — CID 22580133

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCc3ccccc32)nc(=O)c2cccnc21
InChIInChI=1S/C21H20N4O2S/c1-2-12-25-19-16(9-5-11-22-19)20(27)23-21(25)28-14-18(26)24-13-6-8-15-7-3-4-10-17(15)24/h2-5,7,9-11H,1,6,8,12-14H2
InChIKeyXXTPMJGHBYPOHI-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 22580133) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one
PubChem CID22580133
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCc3ccccc32)nc(=O)c2cccnc21
InChIInChI=1S/C21H20N4O2S/c1-2-12-25-19-16(9-5-11-22-19)20(27)23-21(25)28-14-18(26)24-13-6-8-15-7-3-4-10-17(15)24/h2-5,7,9-11H,1,6,8,12-14H2
InChIKeyXXTPMJGHBYPOHI-UHFFFAOYSA-N
XLogP3.05
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4819101
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16502774
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2417320
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40863612
1-(3,4-dihydro-2H-quinolin-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
CID 43816417
3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 46925123
1-(2,3-dihydroindol-1-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1303385
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 649447
2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
CID 41342085
1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4021999
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6495897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one (CID 22580133) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CCCc3ccccc32)nc(=O)c2cccnc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XXTPMJGHBYPOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-2-12-25-19-16(9-5-11-22-19)20(27)23-21(25)28-14-18(26)24-13-6-8-15-7-3-4-10-17(15)24/h2-5,7,9-11H,1,6,8,12-14H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 392.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 22580133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).