5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid

C16H14ClN3O3S — CID 16773754

IUPAC5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCC(=O)N2CCCc3ccccc32)ncc1Cl
InChIInChI=1S/C16H14ClN3O3S/c17-11-8-18-16(19-14(11)15(22)23)24-9-13(21)20-7-3-5-10-4-1-2-6-12(10)20/h1-2,4,6,8H,3,5,7,9H2,(H,22,23)
InChIKeyGUNIQJKXUGAUJB-UHFFFAOYSA-N
MW363.83 g/mol
LogP2.90
Rot. Bonds4

About 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid

5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid (PubChem CID 16773754) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid
PubChem CID16773754
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCC(=O)N2CCCc3ccccc32)ncc1Cl
InChIInChI=1S/C16H14ClN3O3S/c17-11-8-18-16(19-14(11)15(22)23)24-9-13(21)20-7-3-5-10-4-1-2-6-12(10)20/h1-2,4,6,8H,3,5,7,9H2,(H,22,23)
InChIKeyGUNIQJKXUGAUJB-UHFFFAOYSA-N
XLogP2.90
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 855484
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42294873
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 57328936
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 60519630
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135431927
2-(2-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 2382799
1-(2,3-dihydroindol-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 712214
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 18569160
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 31013731
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone
CID 3291619

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid (CID 16773754) is 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid is O=C(O)c1nc(SCC(=O)N2CCCc3ccccc32)ncc1Cl.
What is the InChIKey of 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid?
The InChIKey is GUNIQJKXUGAUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c17-11-8-18-16(19-14(11)15(22)23)24-9-13(21)20-7-3-5-10-4-1-2-6-12(10)20/h1-2,4,6,8H,3,5,7,9H2,(H,22,23).
What are the key properties of 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid?
5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid has a molecular weight of 363.83 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 16773754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).