2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate

C28H30N4O5S — CID 19512675

IUPAC2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3ccccc23)sc(C(=O)OCC)c1C
InChIInChI=1S/C28H30N4O5S/c1-7-13-37-27(34)22-15(3)24(28(35)36-8-2)38-26(22)30-25(33)19-14-21(23-16(4)31-32(6)17(23)5)29-20-12-10-9-11-18(19)20/h9-12,14H,7-8,13H2,1-6H3,(H,30,33)
InChIKeyMORZSWMATJDLOQ-UHFFFAOYSA-N
MW534.64 g/mol
LogP5.62
Rot. Bonds8

About 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19512675) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19512675
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3ccccc23)sc(C(=O)OCC)c1C
InChIInChI=1S/C28H30N4O5S/c1-7-13-37-27(34)22-15(3)24(28(35)36-8-2)38-26(22)30-25(33)19-14-21(23-16(4)31-32(6)17(23)5)29-20-12-10-9-11-18(19)20/h9-12,14H,7-8,13H2,1-6H3,(H,30,33)
InChIKeyMORZSWMATJDLOQ-UHFFFAOYSA-N
XLogP5.62
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 19512678
ethyl 1-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]pyrazole-4-carboxylate
CID 19512858
2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19518588
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19512068
diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3544060
ethyl 5-acetyl-4-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19518589
ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4648426
ethyl 5-carbamoyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 5212109
2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5176489
N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512882
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4150303

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19512675) is 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3ccccc23)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is MORZSWMATJDLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-7-13-37-27(34)22-15(3)24(28(35)36-8-2)38-26(22)30-25(33)19-14-21(23-16(4)31-32(6)17(23)5)29-20-12-10-9-11-18(19)20/h9-12,14H,7-8,13H2,1-6H3,(H,30,33).
What are the key properties of 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 534.64 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19512675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).