ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C19H23NO3S — CID 2830980

IUPACethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1
InChIInChI=1S/C19H23NO3S/c1-5-23-18(22)15-11(2)20-13-8-19(3,4)9-14(21)17(13)16(15)12-6-7-24-10-12/h6-7,10,16,20H,5,8-9H2,1-4H3
InChIKeyJWOISOBDJCDXMW-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.92
Rot. Bonds3

About ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2830980) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2830980
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Nameethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1
InChIInChI=1S/C19H23NO3S/c1-5-23-18(22)15-11(2)20-13-8-19(3,4)9-14(21)17(13)16(15)12-6-7-24-10-12/h6-7,10,16,20H,5,8-9H2,1-4H3
InChIKeyJWOISOBDJCDXMW-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2830980) is ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1.
What is the InChIKey of ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is JWOISOBDJCDXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-5-23-18(22)15-11(2)20-13-8-19(3,4)9-14(21)17(13)16(15)12-6-7-24-10-12/h6-7,10,16,20H,5,8-9H2,1-4H3.
What are the key properties of ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2830980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).