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

C21H21N3O4S — CID 7090955

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

(5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7090955) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 7090955
• Molecular Formula: C21H21N3O4S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.13
• IUPAC Name: (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C[C@@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c(C(N)=O)c2C1
• InChI: InChI=1S/C21H21N3O4S/c1-11-2-7-15-14(10-11)18(19(22)27)21(29-15)23-20(28)12-3-5-13(6-4-12)24-16(25)8-9-17(24)26/h3-6,11H,2,7-10H2,1H3,(H2,22,27)(H,23,28)/t11-/m1/s1
• InChIKey: CUTQXQKMZALBJQ-LLVKDONJSA-N
• XLogP: 2.88
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7090955) is (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c(C(N)=O)c2C1.

What is the InChIKey of (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is CUTQXQKMZALBJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-11-2-7-15-14(10-11)18(19(22)27)21(29-15)23-20(28)12-3-5-13(6-4-12)24-16(25)8-9-17(24)26/h3-6,11H,2,7-10H2,1H3,(H2,22,27)(H,23,28)/t11-/m1/s1.

What are the key properties of (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7090955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).