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

C25H25NO5S — CID 3934405

IUPACethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H25NO5S/c1-4-31-25(29)21-14(2)26-18-12-17(20-6-5-11-32-20)13-19(27)23(18)22(21)15-7-9-16(10-8-15)24(28)30-3/h5-11,17,22,26H,4,12-13H2,1-3H3
InChIKeyFDFIKHYBJZTUDX-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.46
Rot. Bonds5

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

ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3934405) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3934405
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Nameethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H25NO5S/c1-4-31-25(29)21-14(2)26-18-12-17(20-6-5-11-32-20)13-19(27)23(18)22(21)15-7-9-16(10-8-15)24(28)30-3/h5-11,17,22,26H,4,12-13H2,1-3H3
InChIKeyFDFIKHYBJZTUDX-UHFFFAOYSA-N
XLogP4.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3934405) is ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is FDFIKHYBJZTUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-4-31-25(29)21-14(2)26-18-12-17(20-6-5-11-32-20)13-19(27)23(18)22(21)15-7-9-16(10-8-15)24(28)30-3/h5-11,17,22,26H,4,12-13H2,1-3H3.
What are the key properties of ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3934405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).