7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione

C21H21NO2S — CID 4543609

IUPAC7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)CC2c1ccsc1
InChIInChI=1S/C21H21NO2S/c1-21(2)11-17-20(18(23)12-21)16(14-8-9-25-13-14)10-19(24)22(17)15-6-4-3-5-7-15/h3-9,13,16H,10-12H2,1-2H3
InChIKeyRBZUYPGOVLZESC-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.91
Rot. Bonds2

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

7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 4543609) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID4543609
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)CC2c1ccsc1
InChIInChI=1S/C21H21NO2S/c1-21(2)11-17-20(18(23)12-21)16(14-8-9-25-13-14)10-19(24)22(17)15-6-4-3-5-7-15/h3-9,13,16H,10-12H2,1-2H3
InChIKeyRBZUYPGOVLZESC-UHFFFAOYSA-N
XLogP4.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.91
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-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of 7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 4543609) is 7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for 7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)CC2c1ccsc1.
What is the InChIKey of 7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is RBZUYPGOVLZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-21(2)11-17-20(18(23)12-21)16(14-8-9-25-13-14)10-19(24)22(17)15-6-4-3-5-7-15/h3-9,13,16H,10-12H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione?
7,7-dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 351.47 g/mol, XLogP of 4.91, 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-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 4543609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).