propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate

C27H29N5O4S — CID 19518589

IUPACpropyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3cnn(CC)c3)nc3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C27H29N5O4S/c1-6-12-36-27(35)22-16(3)23(26(34)31(4)5)37-25(22)30-24(33)19-13-21(17-14-28-32(7-2)15-17)29-20-11-9-8-10-18(19)20/h8-11,13-15H,6-7,12H2,1-5H3,(H,30,33)
InChIKeyPRWCFFWLTIYVCB-UHFFFAOYSA-N
MW519.63 g/mol
LogP5.01
Rot. Bonds8

About propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate

propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19518589) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19518589
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Namepropyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3cnn(CC)c3)nc3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C27H29N5O4S/c1-6-12-36-27(35)22-16(3)23(26(34)31(4)5)37-25(22)30-24(33)19-13-21(17-14-28-32(7-2)15-17)29-20-11-9-8-10-18(19)20/h8-11,13-15H,6-7,12H2,1-5H3,(H,30,33)
InChIKeyPRWCFFWLTIYVCB-UHFFFAOYSA-N
XLogP5.01
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4181648
2-(1-ethylpyrazol-4-yl)quinoline-4-carbohydrazide
CID 7017788
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
methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3265330
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3554814
N-ethyl-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518786
2-(1-ethylpyrazol-4-yl)-N-(2-hydroxyphenyl)quinoline-4-carboxamide
CID 19518526
N-(1,5-dimethylpyrazol-4-yl)-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518625
ethyl 5-acetyl-4-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689
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 propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19518589) is propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cc(-c3cnn(CC)c3)nc3ccccc23)sc(C(=O)N(C)C)c1C.
What is the InChIKey of propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is PRWCFFWLTIYVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-6-12-36-27(35)22-16(3)23(26(34)31(4)5)37-25(22)30-24(33)19-13-21(17-14-28-32(7-2)15-17)29-20-11-9-8-10-18(19)20/h8-11,13-15H,6-7,12H2,1-5H3,(H,30,33).
What are the key properties of propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 519.63 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19518589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).