methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate

C23H24Cl2N4O2S — CID 170207626

About methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate

methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate (PubChem CID 170207626) has the molecular formula C23H24Cl2N4O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
• PubChem CID: 170207626
• Molecular Formula: C23H24Cl2N4O2S
• Molecular Weight: 491.44 g/mol
• Exact Mass: 490.10
• IUPAC Name: methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
• SMILES: [H]/N=C(\SCCC)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C23H24Cl2N4O2S/c1-3-12-32-23(27)29-19-10-8-14(24)13-16(19)21(15-6-4-5-7-17(15)25)28-18(22(29)26)9-11-20(30)31-2/h4-8,10,13,18,26-27H,3,9,11-12H2,1-2H3/b26-22+,27-23-/t18-/m0/s1
• InChIKey: WFRYCWJCDPJJSI-KQBSOPMTSA-N
• XLogP: 6.03
• TPSA: 89.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.44
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?

The IUPAC name of methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate (CID 170207626) is methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?

The canonical SMILES for methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate is [H]/N=C(\SCCC)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.

What is the InChIKey of methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?

The InChIKey is WFRYCWJCDPJJSI-KQBSOPMTSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2S/c1-3-12-32-23(27)29-19-10-8-14(24)13-16(19)21(15-6-4-5-7-17(15)25)28-18(22(29)26)9-11-20(30)31-2/h4-8,10,13,18,26-27H,3,9,11-12H2,1-2H3/b26-22+,27-23-/t18-/m0/s1.

What are the key properties of methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?

methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate has a molecular weight of 491.44 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate is sourced from PubChem (CID 170207626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).