methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate

C30H31ClN4O4S — CID 171795206

About methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate

methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate (PubChem CID 171795206) has the molecular formula C30H31ClN4O4S and a molecular weight of 579.12 g/mol. Its IUPAC name is methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate
• PubChem CID: 171795206
• Molecular Formula: C30H31ClN4O4S
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.18
• IUPAC Name: methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate
• SMILES: [H]/N=C(\C)N1/C(=N/[H])C(CCC(=O)OC(C)c2ccc(C(=O)OC)cc2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C30H31ClN4O4S/c1-16-18(3)40-29-26(16)27(21-10-12-23(31)13-11-21)34-24(28(33)35(29)19(4)32)14-15-25(36)39-17(2)20-6-8-22(9-7-20)30(37)38-5/h6-13,17,24,32-33H,14-15H2,1-5H3/b32-19+,33-28+
• InChIKey: OOVSWRBNHYPPHS-DOAMVSPWSA-N
• XLogP: 6.89
• TPSA: 115.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate?

The IUPAC name of methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate (CID 171795206) is methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate.

What is the SMILES notation for methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate?

The canonical SMILES for methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate is [H]/N=C(\C)N1/C(=N/[H])C(CCC(=O)OC(C)c2ccc(C(=O)OC)cc2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate?

The InChIKey is OOVSWRBNHYPPHS-DOAMVSPWSA-N. The full InChI is InChI=1S/C30H31ClN4O4S/c1-16-18(3)40-29-26(16)27(21-10-12-23(31)13-11-21)34-24(28(33)35(29)19(4)32)14-15-25(36)39-17(2)20-6-8-22(9-7-20)30(37)38-5/h6-13,17,24,32-33H,14-15H2,1-5H3/b32-19+,33-28+.

What are the key properties of methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate?

methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate has a molecular weight of 579.12 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[3-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propanoyloxy]ethyl]benzoate is sourced from PubChem (CID 171795206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).