7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C22H20ClNO2S — CID 17122382

IUPAC7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCSc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1
InChIInChI=1S/C22H20ClNO2S/c1-27-15-8-6-13(7-9-15)17-12-21(26)24-19-10-14(11-20(25)22(17)19)16-4-2-3-5-18(16)23/h2-9,14,17H,10-12H2,1H3,(H,24,26)
InChIKeyKGFOCYOQBRGEIA-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.07
Rot. Bonds3

About 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17122382) has the molecular formula C22H20ClNO2S and a molecular weight of 397.93 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17122382
Molecular FormulaC22H20ClNO2S
Molecular Weight397.93 g/mol
Exact Mass397.09
IUPAC Name7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCSc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1
InChIInChI=1S/C22H20ClNO2S/c1-27-15-8-6-13(7-9-15)17-12-21(26)24-19-10-14(11-20(25)22(17)19)16-4-2-3-5-18(16)23/h2-9,14,17H,10-12H2,1H3,(H,24,26)
InChIKeyKGFOCYOQBRGEIA-UHFFFAOYSA-N
XLogP5.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17122382) is 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CSc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1.
What is the InChIKey of 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is KGFOCYOQBRGEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2S/c1-27-15-8-6-13(7-9-15)17-12-21(26)24-19-10-14(11-20(25)22(17)19)16-4-2-3-5-18(16)23/h2-9,14,17H,10-12H2,1H3,(H,24,26).
What are the key properties of 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 397.93 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17122382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).