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

C23H23NO3S — CID 2872972

IUPAC2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccsc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H23NO3S/c1-15-20(23(26)27-12-10-16-6-3-2-4-7-16)21(17-11-13-28-14-17)22-18(24-15)8-5-9-19(22)25/h2-4,6-7,11,13-14,21,24H,5,8-10,12H2,1H3
InChIKeyWCNPIFYGIRLLBD-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.50
Rot. Bonds5

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

2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2872972) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2872972
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccsc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H23NO3S/c1-15-20(23(26)27-12-10-16-6-3-2-4-7-16)21(17-11-13-28-14-17)22-18(24-15)8-5-9-19(22)25/h2-4,6-7,11,13-14,21,24H,5,8-10,12H2,1H3
InChIKeyWCNPIFYGIRLLBD-UHFFFAOYSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2872972) is 2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccsc2)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is WCNPIFYGIRLLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-15-20(23(26)27-12-10-16-6-3-2-4-7-16)21(17-11-13-28-14-17)22-18(24-15)8-5-9-19(22)25/h2-4,6-7,11,13-14,21,24H,5,8-10,12H2,1H3.
What are the key properties of 2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2872972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).