2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C29H31ClN2O6S2 — CID 10167658

About 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 10167658) has the molecular formula C29H31ClN2O6S2 and a molecular weight of 603.16 g/mol. Its IUPAC name is 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

• Compound Name: 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• PubChem CID: 10167658
• Molecular Formula: C29H31ClN2O6S2
• Molecular Weight: 603.16 g/mol
• Exact Mass: 602.13
• IUPAC Name: 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
• SMILES: O=C(CC1(c2ccc(-c3ccc(Cl)cc3)s2)CCN(C(=O)c2ccccc2)CCS1(=O)=O)NOC1CCCCO1
• InChI: InChI=1S/C29H31ClN2O6S2/c30-23-11-9-21(10-12-23)24-13-14-25(39-24)29(20-26(33)31-38-27-8-4-5-18-37-27)15-16-32(17-19-40(29,35)36)28(34)22-6-2-1-3-7-22/h1-3,6-7,9-14,27H,4-5,8,15-20H2,(H,31,33)
• InChIKey: DZLHFMJAONNAGU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.16
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The IUPAC name of 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 10167658) is 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

What is the SMILES notation for 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The canonical SMILES for 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is O=C(CC1(c2ccc(-c3ccc(Cl)cc3)s2)CCN(C(=O)c2ccccc2)CCS1(=O)=O)NOC1CCCCO1.

What is the InChIKey of 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

The InChIKey is DZLHFMJAONNAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O6S2/c30-23-11-9-21(10-12-23)24-13-14-25(39-24)29(20-26(33)31-38-27-8-4-5-18-37-27)15-16-32(17-19-40(29,35)36)28(34)22-6-2-1-3-7-22/h1-3,6-7,9-14,27H,4-5,8,15-20H2,(H,31,33).

What are the key properties of 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?

2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 603.16 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 10167658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).