2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide

C24H23N3O4S — CID 139709947

About 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide

2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (PubChem CID 139709947) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
• PubChem CID: 139709947
• Molecular Formula: C24H23N3O4S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
• SMILES: NC(=O)COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3sccc32)cc1
• InChI: InChI=1S/C24H23N3O4S/c25-22(28)15-31-20-6-2-1-5-18(20)23(29)26-17-10-8-16(9-11-17)24(30)27-13-4-3-7-21-19(27)12-14-32-21/h1-2,5-6,8-12,14H,3-4,7,13,15H2,(H2,25,28)(H,26,29)
• InChIKey: LBGWAOZGTDOYRU-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?

The IUPAC name of 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (CID 139709947) is 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.

What is the SMILES notation for 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?

The canonical SMILES for 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is NC(=O)COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3sccc32)cc1.

What is the InChIKey of 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?

The InChIKey is LBGWAOZGTDOYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c25-22(28)15-31-20-6-2-1-5-18(20)23(29)26-17-10-8-16(9-11-17)24(30)27-13-4-3-7-21-19(27)12-14-32-21/h1-2,5-6,8-12,14H,3-4,7,13,15H2,(H2,25,28)(H,26,29).

What are the key properties of 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?

2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-2-oxoethoxy)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 139709947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).