methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate

C21H16N2O5S — CID 7673158

IUPACmethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2ccccc12
InChIInChI=1S/C21H16N2O5S/c1-28-21(27)18-14-4-2-3-5-15(14)29-20(18)22-19(26)12-6-8-13(9-7-12)23-16(24)10-11-17(23)25/h2-9H,10-11H2,1H3,(H,22,26)
InChIKeyFSMLPQAPECRYOR-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.59
Rot. Bonds4

About methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate

methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 7673158) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID7673158
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Namemethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2ccccc12
InChIInChI=1S/C21H16N2O5S/c1-28-21(27)18-14-4-2-3-5-15(14)29-20(18)22-19(26)12-6-8-13(9-7-12)23-16(24)10-11-17(23)25/h2-9H,10-11H2,1H3,(H,22,26)
InChIKeyFSMLPQAPECRYOR-UHFFFAOYSA-N
XLogP3.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44918791
methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 7673173
methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 44993490
methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673157
methyl 2-(methylamino)-1-benzothiophene-3-carboxylate
CID 20676197
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16806318
(5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090955
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]phenyl]benzamide
CID 18552976
methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228443
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2325473

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate (CID 7673158) is methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2ccccc12.
What is the InChIKey of methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is FSMLPQAPECRYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-28-21(27)18-14-4-2-3-5-15(14)29-20(18)22-19(26)12-6-8-13(9-7-12)23-16(24)10-11-17(23)25/h2-9H,10-11H2,1H3,(H,22,26).
What are the key properties of methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7673158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).