5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide

C28H34ClN5OS — CID 176970176

About 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide

5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide (PubChem CID 176970176) has the molecular formula C28H34ClN5OS and a molecular weight of 524.13 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide
• PubChem CID: 176970176
• Molecular Formula: C28H34ClN5OS
• Molecular Weight: 524.13 g/mol
• Exact Mass: 523.22
• IUPAC Name: 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide
• SMILES: CC.CC(=O)Nc1ccc(C)cc1.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C17H17ClN4S.C9H11NO.C2H6/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)21-8-14(20)22(17)11(3)19;1-7-3-5-9(6-4-7)10-8(2)11;1-2/h4-7,19-20H,8H2,1-3H3;3-6H,1-2H3,(H,10,11);1-2H3/b19-11+,20-14+
• InChIKey: WOLOBRILGVOIBP-MVUZJGQQSA-N
• XLogP: 7.63
• TPSA: 92.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.13
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide?

The IUPAC name of 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide (CID 176970176) is 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide.

What is the SMILES notation for 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide?

The canonical SMILES for 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide is CC.CC(=O)Nc1ccc(C)cc1.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide?

The InChIKey is WOLOBRILGVOIBP-MVUZJGQQSA-N. The full InChI is InChI=1S/C17H17ClN4S.C9H11NO.C2H6/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)21-8-14(20)22(17)11(3)19;1-7-3-5-9(6-4-7)10-8(2)11;1-2/h4-7,19-20H,8H2,1-3H3;3-6H,1-2H3,(H,10,11);1-2H3/b19-11+,20-14+;;.

What are the key properties of 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide?

5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide has a molecular weight of 524.13 g/mol, XLogP of 7.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide is sourced from PubChem (CID 176970176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).