methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C27H23N3O6S — CID 3265330

IUPACmethyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C27H23N3O6S/c1-14-22(27(33)34-4)25(37-23(14)26(32)30(2)3)29-24(31)17-12-19(28-18-8-6-5-7-16(17)18)15-9-10-20-21(11-15)36-13-35-20/h5-12H,13H2,1-4H3,(H,29,31)
InChIKeyJSVRNXNNKPUWFU-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.74
Rot. Bonds5

About methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 3265330) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID3265330
Molecular FormulaC27H23N3O6S
Molecular Weight517.56 g/mol
Exact Mass517.13
IUPAC Namemethyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C27H23N3O6S/c1-14-22(27(33)34-4)25(37-23(14)26(32)30(2)3)29-24(31)17-12-19(28-18-8-6-5-7-16(17)18)15-9-10-20-21(11-15)36-13-35-20/h5-12H,13H2,1-4H3,(H,29,31)
InChIKeyJSVRNXNNKPUWFU-UHFFFAOYSA-N
XLogP4.74
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4181648
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3554814
methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4117108
propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4677641
methyl 5-(dimethylcarbamoyl)-2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 3582535
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19518589
dipropan-2-yl 5-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4608754
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981
methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
propyl 5-(dimethylcarbamoyl)-2-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19512068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 3265330) is methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is JSVRNXNNKPUWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6S/c1-14-22(27(33)34-4)25(37-23(14)26(32)30(2)3)29-24(31)17-12-19(28-18-8-6-5-7-16(17)18)15-9-10-20-21(11-15)36-13-35-20/h5-12H,13H2,1-4H3,(H,29,31).
What are the key properties of methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3265330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).