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

C22H23NO2S — CID 3965311

IUPAC7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCc1ccc(N2C(=O)CC(c3ccsc3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C22H23NO2S/c1-14-4-6-16(7-5-14)23-18-11-22(2,3)12-19(24)21(18)17(10-20(23)25)15-8-9-26-13-15/h4-9,13,17H,10-12H2,1-3H3
InChIKeyMERYMFYEUXWOLK-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.22
Rot. Bonds2

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

7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 3965311) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID3965311
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCc1ccc(N2C(=O)CC(c3ccsc3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C22H23NO2S/c1-14-4-6-16(7-5-14)23-18-11-22(2,3)12-19(24)21(18)17(10-20(23)25)15-8-9-26-13-15/h4-9,13,17H,10-12H2,1-3H3
InChIKeyMERYMFYEUXWOLK-UHFFFAOYSA-N
XLogP5.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of 7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 3965311) is 7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for 7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is Cc1ccc(N2C(=O)CC(c3ccsc3)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is MERYMFYEUXWOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-14-4-6-16(7-5-14)23-18-11-22(2,3)12-19(24)21(18)17(10-20(23)25)15-8-9-26-13-15/h4-9,13,17H,10-12H2,1-3H3.
What are the key properties of 7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 365.50 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(4-methylphenyl)-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 3965311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).