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

C21H21NO4S — CID 7443676

IUPAC(4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccs2)cc1OC
InChIInChI=1S/C21H21NO4S/c1-25-17-6-5-12(10-18(17)26-2)13-8-15-21(16(23)9-13)14(11-20(24)22-15)19-4-3-7-27-19/h3-7,10,13-14H,8-9,11H2,1-2H3,(H,22,24)/t13-,14-/m1/s1
InChIKeyAFBQJBAHWZPCMU-ZIAGYGMSSA-N
MW383.47 g/mol
LogP3.77
Rot. Bonds4

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

(4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 7443676) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID7443676
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccs2)cc1OC
InChIInChI=1S/C21H21NO4S/c1-25-17-6-5-12(10-18(17)26-2)13-8-15-21(16(23)9-13)14(11-20(24)22-15)19-4-3-7-27-19/h3-7,10,13-14H,8-9,11H2,1-2H3,(H,22,24)/t13-,14-/m1/s1
InChIKeyAFBQJBAHWZPCMU-ZIAGYGMSSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-7-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413646
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate
CID 41123558
(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413591
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413169
7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17312582
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671
(4S,7R)-4-(2-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7269192
4-(3,4-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062787
(4S,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927
7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060644

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 7443676) is (4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccs2)cc1OC.
What is the InChIKey of (4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is AFBQJBAHWZPCMU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-25-17-6-5-12(10-18(17)26-2)13-8-15-21(16(23)9-13)14(11-20(24)22-15)19-4-3-7-27-19/h3-7,10,13-14H,8-9,11H2,1-2H3,(H,22,24)/t13-,14-/m1/s1.
What are the key properties of (4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 383.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 7443676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).