1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C15H18ClNO3S — CID 80640695

IUPAC1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)c1sccc1Cl
InChIInChI=1S/C15H18ClNO3S/c16-10-7-8-21-13(10)14(18)17-11-4-2-1-3-9(11)5-6-12(17)15(19)20/h7-9,11-12H,1-6H2,(H,19,20)
InChIKeyDPQRLKQTYFUYCA-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.65
Rot. Bonds2

About 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 80640695) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID80640695
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)c1sccc1Cl
InChIInChI=1S/C15H18ClNO3S/c16-10-7-8-21-13(10)14(18)17-11-4-2-1-3-9(11)5-6-12(17)15(19)20/h7-9,11-12H,1-6H2,(H,19,20)
InChIKeyDPQRLKQTYFUYCA-UHFFFAOYSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone
CID 80641786
1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471488
3-(3-chlorothiophene-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 80644761
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471886
(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone
CID 80641309
1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470148
(3-chlorothiophen-2-yl)-cyclopentylmethanone
CID 80530065
1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471079
(3-chlorothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671123
5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 172765352
1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469303
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 80640867

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 80640695) is 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1C(=O)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is DPQRLKQTYFUYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-10-7-8-21-13(10)14(18)17-11-4-2-1-3-9(11)5-6-12(17)15(19)20/h7-9,11-12H,1-6H2,(H,19,20).
What are the key properties of 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 327.83 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 80640695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).