3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid

C24H28ClN5O4S — CID 169247265

About 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid

3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid (PubChem CID 169247265) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid
• PubChem CID: 169247265
• Molecular Formula: C24H28ClN5O4S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.16
• IUPAC Name: 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCOCCC(=O)O)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C24H28ClN5O4S/c1-13-14(2)35-24-21(13)22(16-4-6-17(25)7-5-16)29-18(23(27)30(24)15(3)26)12-19(31)28-9-11-34-10-8-20(32)33/h4-7,18,26-27H,8-12H2,1-3H3,(H,28,31)(H,32,33)/b26-15+,27-23+/t18-/m0/s1
• InChIKey: MWNGIHKMGUPOSY-ORMDTJOUSA-N
• XLogP: 4.02
• TPSA: 138.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid (CID 169247265) is 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCOCCC(=O)O)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid?

The InChIKey is MWNGIHKMGUPOSY-ORMDTJOUSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c1-13-14(2)35-24-21(13)22(16-4-6-17(25)7-5-16)29-18(23(27)30(24)15(3)26)12-19(31)28-9-11-34-10-8-20(32)33/h4-7,18,26-27H,8-12H2,1-3H3,(H,28,31)(H,32,33)/b26-15+,27-23+/t18-/m0/s1.

What are the key properties of 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid?

3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid has a molecular weight of 518.04 g/mol, XLogP of 4.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 169247265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).