About 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine
2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine (PubChem CID 158938764) has the molecular formula C29H24ClN3O8S7
and a molecular weight of 802.45 g/mol. Its IUPAC name is 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine.
Molecular Properties
| Compound Name | 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine |
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| PubChem CID | 158938764 |
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| Molecular Formula | C29H24ClN3O8S7 |
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| Molecular Weight | 802.45 g/mol |
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| Exact Mass | 800.93 |
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| IUPAC Name | 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine |
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| SMILES | CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1.[C-]#[N+]c1ccc(Cl)s1.[C-]#[N+]c1ccc(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)s1 |
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| InChI | InChI=1S/C12H9NO4S3.C12H13NO4S3.C5H2ClNS/c1-13-11-6-7-12(18-11)20(16,17)10-5-3-4-9(8-10)19(2,14)15;1-19(14,15)10-3-2-4-11(7-10)20(16,17)12-6-5-9(8-13)18-12;1-7-5-3-2-4(6)8-5/h3-8H,2H3;2-7H,8,13H2,1H3;2-3H |
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| InChIKey | JJZGIPVPXCMKET-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 171.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 802.45 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine?
The IUPAC name of 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine (CID 158938764) is 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine is CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1.[C-]#[N+]c1ccc(Cl)s1.[C-]#[N+]c1ccc(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine?
The InChIKey is JJZGIPVPXCMKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S3.C12H13NO4S3.C5H2ClNS/c1-13-11-6-7-12(18-11)20(16,17)10-5-3-4-9(8-10)19(2,14)15;1-19(14,15)10-3-2-4-11(7-10)20(16,17)12-6-5-9(8-13)18-12;1-7-5-3-2-4(6)8-5/h3-8H,2H3;2-7H,8,13H2,1H3;2-3H.
What are the key properties of 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine?
2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine has a molecular weight of 802.45 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-isocyanothiophene;2-isocyano-5-(3-methylsulfonylphenyl)sulfonylthiophene;[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 158938764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).