(4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C19H15Cl2NO2S — CID 7413931

IUPAC(4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C19H15Cl2NO2S/c20-11-3-4-12(14(21)8-11)13-9-18(24)22-15-6-10(7-16(23)19(13)15)17-2-1-5-25-17/h1-5,8,10,13H,6-7,9H2,(H,22,24)/t10-,13-/m0/s1
InChIKeyCJLXPQWQMWMYTE-GWCFXTLKSA-N
MW392.31 g/mol
LogP5.06
Rot. Bonds2

About (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 7413931) has the molecular formula C19H15Cl2NO2S and a molecular weight of 392.31 g/mol. Its IUPAC name is (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID7413931
Molecular FormulaC19H15Cl2NO2S
Molecular Weight392.31 g/mol
Exact Mass391.02
IUPAC Name(4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C19H15Cl2NO2S/c20-11-3-4-12(14(21)8-11)13-9-18(24)22-15-6-10(7-16(23)19(13)15)17-2-1-5-25-17/h1-5,8,10,13H,6-7,9H2,(H,22,24)/t10-,13-/m0/s1
InChIKeyCJLXPQWQMWMYTE-GWCFXTLKSA-N
XLogP5.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645292
4-(2-methylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060672
(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
4-(2,4-dichlorophenyl)-7-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061326
(4S,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989
(4S,7R)-4-(2-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7269192
(4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645149
(4R,7R)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645148
(4S,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927
(4R,7S)-4-(4-methylsulfanylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412972
(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7248843
(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645449

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 7413931) is (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1C[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1.
What is the InChIKey of (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is CJLXPQWQMWMYTE-GWCFXTLKSA-N. The full InChI is InChI=1S/C19H15Cl2NO2S/c20-11-3-4-12(14(21)8-11)13-9-18(24)22-15-6-10(7-16(23)19(13)15)17-2-1-5-25-17/h1-5,8,10,13H,6-7,9H2,(H,22,24)/t10-,13-/m0/s1.
What are the key properties of (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 392.31 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 7413931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).