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

C20H17NO4S — CID 7248843

IUPAC(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C20H17NO4S/c22-15-7-12(18-2-1-5-26-18)6-14-20(15)13(9-19(23)21-14)11-3-4-16-17(8-11)25-10-24-16/h1-5,8,12-13H,6-7,9-10H2,(H,21,23)/t12-,13+/m0/s1
InChIKeyFRCMUJUWUASRDP-QWHCGFSZSA-N
MW367.43 g/mol
LogP3.48
Rot. Bonds2

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

(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 7248843) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID7248843
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1
InChIInChI=1S/C20H17NO4S/c22-15-7-12(18-2-1-5-26-18)6-14-20(15)13(9-19(23)21-14)11-3-4-16-17(8-11)25-10-24-16/h1-5,8,12-13H,6-7,9-10H2,(H,21,23)/t12-,13+/m0/s1
InChIKeyFRCMUJUWUASRDP-QWHCGFSZSA-N
XLogP3.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
(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
(4R,7S)-4-(4-methylsulfanylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412972
(4S,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927
(4S,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989
(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413045
4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485621
(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645449
(4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413955
propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158409
4-(2-methylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060672

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 7248843) is (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1C[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1.
What is the InChIKey of (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is FRCMUJUWUASRDP-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H17NO4S/c22-15-7-12(18-2-1-5-26-18)6-14-20(15)13(9-19(23)21-14)11-3-4-16-17(8-11)25-10-24-16/h1-5,8,12-13H,6-7,9-10H2,(H,21,23)/t12-,13+/m0/s1.
What are the key properties of (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 367.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 7248843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).