dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C19H18ClNO8S — CID 2614722

IUPACdimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)c2cc(Cl)ccc2OC)c(C(=O)OC)c1C
InChIInChI=1S/C19H18ClNO8S/c1-9-14(18(24)27-3)16(30-15(9)19(25)28-4)21-13(22)8-29-17(23)11-7-10(20)5-6-12(11)26-2/h5-7H,8H2,1-4H3,(H,21,22)
InChIKeyGVUDPJNMNCLRHI-UHFFFAOYSA-N
MW455.87 g/mol
LogP3.09
Rot. Bonds7

About dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2614722) has the molecular formula C19H18ClNO8S and a molecular weight of 455.87 g/mol. Its IUPAC name is dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2614722
Molecular FormulaC19H18ClNO8S
Molecular Weight455.87 g/mol
Exact Mass455.04
IUPAC Namedimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)c2cc(Cl)ccc2OC)c(C(=O)OC)c1C
InChIInChI=1S/C19H18ClNO8S/c1-9-14(18(24)27-3)16(30-15(9)19(25)28-4)21-13(22)8-29-17(23)11-7-10(20)5-6-12(11)26-2/h5-7H,8H2,1-4H3,(H,21,22)
InChIKeyGVUDPJNMNCLRHI-UHFFFAOYSA-N
XLogP3.09
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.09
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-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662
[2-(4-acetamidoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615045
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2589629
ethyl 2-[[2-(2,5-dichlorobenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3310311
methyl 3-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7291388
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
ethyl 5-carbamoyl-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2118287
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001343
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001341
ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 167807859

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2614722) is dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)COC(=O)c2cc(Cl)ccc2OC)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is GVUDPJNMNCLRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO8S/c1-9-14(18(24)27-3)16(30-15(9)19(25)28-4)21-13(22)8-29-17(23)11-7-10(20)5-6-12(11)26-2/h5-7H,8H2,1-4H3,(H,21,22).
What are the key properties of dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 455.87 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2614722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).