propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C27H26N2O4S — CID 4075569

IUPACpropan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC(C)C)c3ccccc3n2)c1
InChIInChI=1S/C27H26N2O4S/c1-15(2)33-27(31)24-16(3)17(4)34-26(24)29-25(30)21-14-23(18-9-8-10-19(13-18)32-5)28-22-12-7-6-11-20(21)22/h6-15H,1-5H3,(H,29,30)
InChIKeyGXAWFEMBVIKWSO-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.41
Rot. Bonds6

About propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4075569) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4075569
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Namepropan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC(C)C)c3ccccc3n2)c1
InChIInChI=1S/C27H26N2O4S/c1-15(2)33-27(31)24-16(3)17(4)34-26(24)29-25(30)21-14-23(18-9-8-10-19(13-18)32-5)28-22-12-7-6-11-20(21)22/h6-15H,1-5H3,(H,29,30)
InChIKeyGXAWFEMBVIKWSO-UHFFFAOYSA-N
XLogP6.41
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dipropan-2-yl 5-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4608754
propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3339102
methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 17384714
2-(3-methoxyphenyl)-N-(2-methylphenyl)quinoline-4-carboxamide
CID 1220289
2-(3-methoxyphenyl)-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 4673574
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4181648
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4061501
ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3165783
propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 4601635
2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide
CID 4643852
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4625982
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 propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4075569) is propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is COc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC(C)C)c3ccccc3n2)c1.
What is the InChIKey of propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GXAWFEMBVIKWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-15(2)33-27(31)24-16(3)17(4)34-26(24)29-25(30)21-14-23(18-9-8-10-19(13-18)32-5)28-22-12-7-6-11-20(21)22/h6-15H,1-5H3,(H,29,30).
What are the key properties of propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4075569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).