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

C22H23NO5S — CID 40645449

IUPAC(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC
InChIInChI=1S/C22H23NO5S/c1-26-17-9-12(10-18(27-2)22(17)28-3)14-11-20(25)23-15-7-13(8-16(24)21(14)15)19-5-4-6-29-19/h4-6,9-10,13-14H,7-8,11H2,1-3H3,(H,23,25)/t13-,14+/m1/s1
InChIKeyDZLZNRHWMOXNJE-KGLIPLIRSA-N
MW413.50 g/mol
LogP3.78
Rot. Bonds5

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

(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 40645449) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID40645449
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC
InChIInChI=1S/C22H23NO5S/c1-26-17-9-12(10-18(27-2)22(17)28-3)14-11-20(25)23-15-7-13(8-16(24)21(14)15)19-5-4-6-29-19/h4-6,9-10,13-14H,7-8,11H2,1-3H3,(H,23,25)/t13-,14+/m1/s1
InChIKeyDZLZNRHWMOXNJE-KGLIPLIRSA-N
XLogP3.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

(4R,7R)-7-phenyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444362
(4S,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443676
(4S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 28689437
(4S,7R)-4-(2-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7269192
(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
7-(4-tert-butylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6499297
(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
4-(4-bromophenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061680
(4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413955

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 40645449) is (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC.
What is the InChIKey of (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is DZLZNRHWMOXNJE-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-26-17-9-12(10-18(27-2)22(17)28-3)14-11-20(25)23-15-7-13(8-16(24)21(14)15)19-5-4-6-29-19/h4-6,9-10,13-14H,7-8,11H2,1-3H3,(H,23,25)/t13-,14+/m1/s1.
What are the key properties of (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 413.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 40645449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).