dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H18N2O7S — CID 44918791

IUPACdimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C20H18N2O7S/c1-10-15(19(26)28-2)18(30-16(10)20(27)29-3)21-17(25)11-4-6-12(7-5-11)22-13(23)8-9-14(22)24/h4-7H,8-9H2,1-3H3,(H,21,25)
InChIKeyPNIJDBAVNYPBSN-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.54
Rot. Bonds5

About dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 44918791) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID44918791
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Namedimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C20H18N2O7S/c1-10-15(19(26)28-2)18(30-16(10)20(27)29-3)21-17(25)11-4-6-12(7-5-11)22-13(23)8-9-14(22)24/h4-7H,8-9H2,1-3H3,(H,21,25)
InChIKeyPNIJDBAVNYPBSN-UHFFFAOYSA-N
XLogP2.54
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673158
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
dimethyl 3-methyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 44918808
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131159
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064008
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
dimethyl 5-[[4-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41085326
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
dimethyl 3-methyl-5-(pyridine-3-carbonylamino)thiophene-2,4-dicarboxylate
CID 896695

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 44918791) is dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is PNIJDBAVNYPBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-10-15(19(26)28-2)18(30-16(10)20(27)29-3)21-17(25)11-4-6-12(7-5-11)22-13(23)8-9-14(22)24/h4-7H,8-9H2,1-3H3,(H,21,25).
What are the key properties of dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 430.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 44918791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).