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

C19H15ClFNO2S — CID 40645292

IUPAC(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C19H15ClFNO2S/c20-12-3-1-4-13(21)18(12)11-9-17(24)22-14-7-10(8-15(23)19(11)14)16-5-2-6-25-16/h1-6,10-11H,7-9H2,(H,22,24)/t10-,11-/m1/s1
InChIKeySUIIIZVBPOGQSX-GHMZBOCLSA-N
MW375.85 g/mol
LogP4.54
Rot. Bonds2

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

(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 40645292) has the molecular formula C19H15ClFNO2S and a molecular weight of 375.85 g/mol. Its IUPAC name is (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID40645292
Molecular FormulaC19H15ClFNO2S
Molecular Weight375.85 g/mol
Exact Mass375.05
IUPAC Name(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C19H15ClFNO2S/c20-12-3-1-4-13(21)18(12)11-9-17(24)22-14-7-10(8-15(23)19(11)14)16-5-2-6-25-16/h1-6,10-11H,7-9H2,(H,22,24)/t10-,11-/m1/s1
InChIKeySUIIIZVBPOGQSX-GHMZBOCLSA-N
XLogP4.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413931
(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
(6R,9S)-9-(2-chloro-6-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913372
(4R,7S)-4-(4-methylsulfanylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412972
(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,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989
4-(2-methylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060672
7-(2-chlorophenyl)-4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060707
(4S,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927
(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413045
(4S,7R)-4-(2-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7269192

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 40645292) is (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1.
What is the InChIKey of (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is SUIIIZVBPOGQSX-GHMZBOCLSA-N. The full InChI is InChI=1S/C19H15ClFNO2S/c20-12-3-1-4-13(21)18(12)11-9-17(24)22-14-7-10(8-15(23)19(11)14)16-5-2-6-25-16/h1-6,10-11H,7-9H2,(H,22,24)/t10-,11-/m1/s1.
What are the key properties of (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 375.85 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 40645292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).