dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate

C21H18N2O7S — CID 2680634

IUPACdimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)c2ccc3ccccc3n2)c(C(=O)OC)c1C
InChIInChI=1S/C21H18N2O7S/c1-11-16(20(26)28-2)18(31-17(11)21(27)29-3)23-15(24)10-30-19(25)14-9-8-12-6-4-5-7-13(12)22-14/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyUQGHNLULUIYEJR-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.97
Rot. Bonds6

About dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2680634) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2680634
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Namedimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)c2ccc3ccccc3n2)c(C(=O)OC)c1C
InChIInChI=1S/C21H18N2O7S/c1-11-16(20(26)28-2)18(31-17(11)21(27)29-3)23-15(24)10-30-19(25)14-9-8-12-6-4-5-7-13(12)22-14/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyUQGHNLULUIYEJR-UHFFFAOYSA-N
XLogP2.97
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 5031541
[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 16540444
diethyl 3-methyl-5-[[2-(3-quinolin-2-ylpropanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 29486238
dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7755576
dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2589629
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
[2-oxo-2-(pentan-3-ylamino)ethyl] quinoline-2-carboxylate
CID 2693091
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2614722
[2-(4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2428739
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648180

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate (CID 2680634) is dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)COC(=O)c2ccc3ccccc3n2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is UQGHNLULUIYEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-11-16(20(26)28-2)18(31-17(11)21(27)29-3)23-15(24)10-30-19(25)14-9-8-12-6-4-5-7-13(12)22-14/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 442.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2680634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).