ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate

C16H15NO4S — CID 73358142

IUPACethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C=C2C(=O)CC(c3cccs3)CC2=NC1=O
InChIInChI=1S/C16H15NO4S/c1-2-21-16(20)11-8-10-12(17-15(11)19)6-9(7-13(10)18)14-4-3-5-22-14/h3-5,8-9,11H,2,6-7H2,1H3
InChIKeyPYXYNCWGVZFFHN-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.28
Rot. Bonds3

About ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 73358142) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID73358142
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Nameethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C=C2C(=O)CC(c3cccs3)CC2=NC1=O
InChIInChI=1S/C16H15NO4S/c1-2-21-16(20)11-8-10-12(17-15(11)19)6-9(7-13(10)18)14-4-3-5-22-14/h3-5,8-9,11H,2,6-7H2,1H3
InChIKeyPYXYNCWGVZFFHN-UHFFFAOYSA-N
XLogP2.28
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate (CID 73358142) is ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1C=C2C(=O)CC(c3cccs3)CC2=NC1=O.
What is the InChIKey of ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is PYXYNCWGVZFFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-2-21-16(20)11-8-10-12(17-15(11)19)6-9(7-13(10)18)14-4-3-5-22-14/h3-5,8-9,11H,2,6-7H2,1H3.
What are the key properties of ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dioxo-7-thiophen-2-yl-3,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 73358142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).