methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

C27H25N3O4S — CID 4181648

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C27H25N3O4S/c1-15-9-8-10-17(13-15)21-14-19(18-11-6-7-12-20(18)28-21)24(31)29-25-22(27(33)34-5)16(2)23(35-25)26(32)30(3)4/h6-14H,1-5H3,(H,29,31)
InChIKeyFBJDKIXUAGMTSD-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.32
Rot. Bonds5

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 4181648) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID4181648
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C27H25N3O4S/c1-15-9-8-10-17(13-15)21-14-19(18-11-6-7-12-20(18)28-21)24(31)29-25-22(27(33)34-5)16(2)23(35-25)26(32)30(3)4/h6-14H,1-5H3,(H,29,31)
InChIKeyFBJDKIXUAGMTSD-UHFFFAOYSA-N
XLogP5.32
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19518589
methyl 5-(dimethylcarbamoyl)-2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 3582535
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]-4,5-dimethylthiophene-3-carboxylate
CID 4075569
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19512068
dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1224618
methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3554815
butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
CID 4298118
2-O-methyl 4-O-propyl 5-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19518588

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (CID 4181648) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is FBJDKIXUAGMTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-15-9-8-10-17(13-15)21-14-19(18-11-6-7-12-20(18)28-21)24(31)29-25-22(27(33)34-5)16(2)23(35-25)26(32)30(3)4/h6-14H,1-5H3,(H,29,31).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4181648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).