2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C26H26N4O5S — CID 19518588

IUPAC2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3cnn(CC)c3)nc3ccccc23)sc(C(=O)OC)c1C
InChIInChI=1S/C26H26N4O5S/c1-5-11-35-25(32)21-15(3)22(26(33)34-4)36-24(21)29-23(31)18-12-20(16-13-27-30(6-2)14-16)28-19-10-8-7-9-17(18)19/h7-10,12-14H,5-6,11H2,1-4H3,(H,29,31)
InChIKeyCHSHYJLTQADULY-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.09
Rot. Bonds8

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

2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19518588) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19518588
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3cnn(CC)c3)nc3ccccc23)sc(C(=O)OC)c1C
InChIInChI=1S/C26H26N4O5S/c1-5-11-35-25(32)21-15(3)22(26(33)34-4)36-24(21)29-23(31)18-12-20(16-13-27-30(6-2)14-16)28-19-10-8-7-9-17(18)19/h7-10,12-14H,5-6,11H2,1-4H3,(H,29,31)
InChIKeyCHSHYJLTQADULY-UHFFFAOYSA-N
XLogP5.09
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19518589
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19512068
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
2-(1-ethylpyrazol-4-yl)quinoline-4-carbohydrazide
CID 7017788
N-(1,5-dimethylpyrazol-4-yl)-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518625
N-ethyl-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518786
diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3544060
2-(1-ethylpyrazol-4-yl)-N-(2-hydroxyphenyl)quinoline-4-carboxamide
CID 19518526
ethyl 5-acetyl-4-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4181648
dipropan-2-yl 5-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4608754
ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4648426

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19518588) is 2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2cc(-c3cnn(CC)c3)nc3ccccc23)sc(C(=O)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is CHSHYJLTQADULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-5-11-35-25(32)21-15(3)22(26(33)34-4)36-24(21)29-23(31)18-12-20(16-13-27-30(6-2)14-16)28-19-10-8-7-9-17(18)19/h7-10,12-14H,5-6,11H2,1-4H3,(H,29,31).
What are the key properties of 2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 506.58 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19518588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).