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

C30H27NO5S — CID 3340788

IUPAC2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C30H27NO5S/c1-18-27(30(33)34-12-11-19-6-3-2-4-7-19)28(20-9-10-24-25(16-20)36-17-35-24)29-22(31-18)14-21(15-23(29)32)26-8-5-13-37-26/h2-10,13,16,21,28,31H,11-12,14-15,17H2,1H3
InChIKeyIJORHJXTXLNJAK-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.62
Rot. Bonds6

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

2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3340788) has the molecular formula C30H27NO5S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3340788
Molecular FormulaC30H27NO5S
Molecular Weight513.62 g/mol
Exact Mass513.16
IUPAC Name2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C30H27NO5S/c1-18-27(30(33)34-12-11-19-6-3-2-4-7-19)28(20-9-10-24-25(16-20)36-17-35-24)29-22(31-18)14-21(15-23(29)32)26-8-5-13-37-26/h2-10,13,16,21,28,31H,11-12,14-15,17H2,1H3
InChIKeyIJORHJXTXLNJAK-UHFFFAOYSA-N
XLogP5.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

2-phenylethyl (4R,7R)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359572
propan-2-yl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158409
2-phenylethyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2919870
2-phenylethyl (4S,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073806
benzyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117587
2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98052860
benzyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007712
methyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098448
methyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098445
2-methylpropyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007514
benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325557
2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1262385

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3340788) is 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CC(c3cccs3)CC2=O)N1.
What is the InChIKey of 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is IJORHJXTXLNJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO5S/c1-18-27(30(33)34-12-11-19-6-3-2-4-7-19)28(20-9-10-24-25(16-20)36-17-35-24)29-22(31-18)14-21(15-23(29)32)26-8-5-13-37-26/h2-10,13,16,21,28,31H,11-12,14-15,17H2,1H3.
What are the key properties of 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3340788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).