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

C28H31N5O4S — CID 19512068

IUPACpropyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3cnn(CC)c3C)nc3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C28H31N5O4S/c1-7-13-37-28(36)23-16(3)24(27(35)32(5)6)38-26(23)31-25(34)19-14-22(20-15-29-33(8-2)17(20)4)30-21-12-10-9-11-18(19)21/h9-12,14-15H,7-8,13H2,1-6H3,(H,31,34)
InChIKeyGIJAUAFLNAGXBC-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.32
Rot. Bonds8

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

propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19512068) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19512068
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Namepropyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3cnn(CC)c3C)nc3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C28H31N5O4S/c1-7-13-37-28(36)23-16(3)24(27(35)32(5)6)38-26(23)31-25(34)19-14-22(20-15-29-33(8-2)17(20)4)30-21-12-10-9-11-18(19)21/h9-12,14-15H,7-8,13H2,1-6H3,(H,31,34)
InChIKeyGIJAUAFLNAGXBC-UHFFFAOYSA-N
XLogP5.32
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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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
2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19518588
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 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4181648
2-(1-ethyl-5-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19512119
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-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3554814
N-(2,6-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512043
methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19512234
N-(2,3-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512000
N-[3-(dimethylamino)propyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512118
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-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19512068) is propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cc(-c3cnn(CC)c3C)nc3ccccc23)sc(C(=O)N(C)C)c1C.
What is the InChIKey of propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is GIJAUAFLNAGXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-7-13-37-28(36)23-16(3)24(27(35)32(5)6)38-26(23)31-25(34)19-14-22(20-15-29-33(8-2)17(20)4)30-21-12-10-9-11-18(19)21/h9-12,14-15H,7-8,13H2,1-6H3,(H,31,34).
What are the key properties of propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 5.32, 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-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19512068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).