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

C19H16BrNO2S — CID 40645149

IUPAC(4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C19H16BrNO2S/c20-13-5-3-11(4-6-13)14-10-18(23)21-15-8-12(9-16(22)19(14)15)17-2-1-7-24-17/h1-7,12,14H,8-10H2,(H,21,23)/t12-,14+/m0/s1
InChIKeyLGUQGVNWHOTPIQ-GXTWGEPZSA-N
MW402.31 g/mol
LogP4.51
Rot. Bonds2

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

(4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 40645149) has the molecular formula C19H16BrNO2S and a molecular weight of 402.31 g/mol. Its IUPAC name is (4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID40645149
Molecular FormulaC19H16BrNO2S
Molecular Weight402.31 g/mol
Exact Mass401.01
IUPAC Name(4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C19H16BrNO2S/c20-13-5-3-11(4-6-13)14-10-18(23)21-15-8-12(9-16(22)19(14)15)17-2-1-7-24-17/h1-7,12,14H,8-10H2,(H,21,23)/t12-,14+/m0/s1
InChIKeyLGUQGVNWHOTPIQ-GXTWGEPZSA-N
XLogP4.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,7R)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645148
(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
(4R,7S)-4-(4-methylsulfanylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412972
(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413045
(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,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927
(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645449
(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
(4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413955
(4R,7S)-4-(2,4-dichlorophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413931
(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 (4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 40645149) is (4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1C[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1.
What is the InChIKey of (4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is LGUQGVNWHOTPIQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H16BrNO2S/c20-13-5-3-11(4-6-13)14-10-18(23)21-15-8-12(9-16(22)19(14)15)17-2-1-7-24-17/h1-7,12,14H,8-10H2,(H,21,23)/t12-,14+/m0/s1.
What are the key properties of (4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 402.31 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 40645149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).