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

C23H25NO3S — CID 23802383

IUPAC1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H25NO3S/c1-4-27-16-9-7-15(8-10-16)24-18-13-23(2,3)14-19(25)22(18)17(12-21(24)26)20-6-5-11-28-20/h5-11,17H,4,12-14H2,1-3H3
InChIKeyYLCDEQJRBINQEV-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.31
Rot. Bonds4

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

1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 23802383) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID23802383
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H25NO3S/c1-4-27-16-9-7-15(8-10-16)24-18-13-23(2,3)14-19(25)22(18)17(12-21(24)26)20-6-5-11-28-20/h5-11,17H,4,12-14H2,1-3H3
InChIKeyYLCDEQJRBINQEV-UHFFFAOYSA-N
XLogP5.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 23802383) is 1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is CCOc1ccc(N2C(=O)CC(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is YLCDEQJRBINQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-4-27-16-9-7-15(8-10-16)24-18-13-23(2,3)14-19(25)22(18)17(12-21(24)26)20-6-5-11-28-20/h5-11,17H,4,12-14H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 395.52 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-7,7-dimethyl-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 23802383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).