2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H21N3O4S — CID 7203122

IUPAC2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCCC2
InChIInChI=1S/C21H21N3O4S/c1-22-20(28)18-14-7-2-3-8-15(14)29-21(18)23-19(27)12-5-4-6-13(11-12)24-16(25)9-10-17(24)26/h4-6,11H,2-3,7-10H2,1H3,(H,22,28)(H,23,27)
InChIKeyNTJVBVFVOFXOII-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.89
Rot. Bonds4

About 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7203122) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7203122
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCCC2
InChIInChI=1S/C21H21N3O4S/c1-22-20(28)18-14-7-2-3-8-15(14)29-21(18)23-19(27)12-5-4-6-13(11-12)24-16(25)9-10-17(24)26/h4-6,11H,2-3,7-10H2,1H3,(H,22,28)(H,23,27)
InChIKeyNTJVBVFVOFXOII-UHFFFAOYSA-N
XLogP2.89
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7203122) is 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCCC2.
What is the InChIKey of 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NTJVBVFVOFXOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-22-20(28)18-14-7-2-3-8-15(14)29-21(18)23-19(27)12-5-4-6-13(11-12)24-16(25)9-10-17(24)26/h4-6,11H,2-3,7-10H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7203122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).