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

C21H23N3O3S — CID 9100406

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

(6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 9100406) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 9100406
• Molecular Formula: C21H23N3O3S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.15
• IUPAC Name: (6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4=O)cc3)c2C(N)=O)C1
• InChI: InChI=1S/C21H23N3O3S/c1-12-4-9-15-16(11-12)28-21(18(15)19(22)26)23-20(27)13-5-7-14(8-6-13)24-10-2-3-17(24)25/h5-8,12H,2-4,9-11H2,1H3,(H2,22,26)(H,23,27)/t12-/m1/s1
• InChIKey: SXCPAWJCIOJUIH-GFCCVEGCSA-N
• XLogP: 3.35
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 9100406) is (6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4=O)cc3)c2C(N)=O)C1.

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

The InChIKey is SXCPAWJCIOJUIH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12-4-9-15-16(11-12)28-21(18(15)19(22)26)23-20(27)13-5-7-14(8-6-13)24-10-2-3-17(24)25/h5-8,12H,2-4,9-11H2,1H3,(H2,22,26)(H,23,27)/t12-/m1/s1.

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

(6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 9100406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).