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

C21H21NO3S — CID 7413955

IUPAC(4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1
InChIInChI=1S/C21H21NO3S/c1-2-25-15-6-3-5-13(9-15)16-12-20(24)22-17-10-14(11-18(23)21(16)17)19-7-4-8-26-19/h3-9,14,16H,2,10-12H2,1H3,(H,22,24)/t14-,16-/m1/s1
InChIKeyMUVMMCBVNFXELM-GDBMZVCRSA-N
MW367.47 g/mol
LogP4.15
Rot. Bonds4

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

(4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 7413955) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID7413955
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1
InChIInChI=1S/C21H21NO3S/c1-2-25-15-6-3-5-13(9-15)16-12-20(24)22-17-10-14(11-18(23)21(16)17)19-7-4-8-26-19/h3-9,14,16H,2,10-12H2,1H3,(H,22,24)/t14-,16-/m1/s1
InChIKeyMUVMMCBVNFXELM-GDBMZVCRSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927
4-(3-ethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064459
(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
4-(3-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062111
(4S,7R)-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645449
(4R,7S)-4-(4-methylsulfanylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412972
4-(3-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 2997436
(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-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7248843
4-(2-methylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060672
(4S,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 7413955) is (4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1.
What is the InChIKey of (4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is MUVMMCBVNFXELM-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-2-25-15-6-3-5-13(9-15)16-12-20(24)22-17-10-14(11-18(23)21(16)17)19-7-4-8-26-19/h3-9,14,16H,2,10-12H2,1H3,(H,22,24)/t14-,16-/m1/s1.
What are the key properties of (4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 367.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-(3-ethoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 7413955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).