7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

C16H19NO2S — CID 2997221

IUPAC7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCc1ccsc1C1CC(=O)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H19NO2S/c1-9-4-5-20-15(9)10-6-13(19)17-11-7-16(2,3)8-12(18)14(10)11/h4-5,10H,6-8H2,1-3H3,(H,17,19)
InChIKeyTXVROFOGTPGVGW-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.30
Rot. Bonds1

About 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (PubChem CID 2997221) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
PubChem CID2997221
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCc1ccsc1C1CC(=O)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H19NO2S/c1-9-4-5-20-15(9)10-6-13(19)17-11-7-16(2,3)8-12(18)14(10)11/h4-5,10H,6-8H2,1-3H3,(H,17,19)
InChIKeyTXVROFOGTPGVGW-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The IUPAC name of 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (CID 2997221) is 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The canonical SMILES for 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is Cc1ccsc1C1CC(=O)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The InChIKey is TXVROFOGTPGVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-9-4-5-20-15(9)10-6-13(19)17-11-7-16(2,3)8-12(18)14(10)11/h4-5,10H,6-8H2,1-3H3,(H,17,19).
What are the key properties of 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione has a molecular weight of 289.40 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is sourced from PubChem (CID 2997221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).