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 |
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| PubChem CID | 170207626 |
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| Molecular Formula | C23H24Cl2N4O2S |
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| Molecular Weight | 491.44 g/mol |
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| Exact Mass | 490.10 |
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| IUPAC Name | methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate |
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| SMILES | [H]/N=C(\SCCC)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2Cl)c2cc(Cl)ccc21 |
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| 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 |
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| InChIKey | WFRYCWJCDPJJSI-KQBSOPMTSA-N |
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| XLogP | 6.03 |
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| TPSA | 89.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).