ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H23NO3S — CID 2938765

IUPACethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccsc1
InChIInChI=1S/C23H23NO3S/c1-3-27-23(26)20-14(2)24-18-11-17(15-7-5-4-6-8-15)12-19(25)22(18)21(20)16-9-10-28-13-16/h4-10,13,17,21,24H,3,11-12H2,1-2H3
InChIKeyBOVYDHGEOMIYOX-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.67
Rot. Bonds4

About ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2938765) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2938765
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Nameethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccsc1
InChIInChI=1S/C23H23NO3S/c1-3-27-23(26)20-14(2)24-18-11-17(15-7-5-4-6-8-15)12-19(25)22(18)21(20)16-9-10-28-13-16/h4-10,13,17,21,24H,3,11-12H2,1-2H3
InChIKeyBOVYDHGEOMIYOX-UHFFFAOYSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2938765) is ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccsc1.
What is the InChIKey of ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BOVYDHGEOMIYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-3-27-23(26)20-14(2)24-18-11-17(15-7-5-4-6-8-15)12-19(25)22(18)21(20)16-9-10-28-13-16/h4-10,13,17,21,24H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-7-phenyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2938765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).