About methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 11730600) has the molecular formula C25H28N2O4S2
and a molecular weight of 484.64 g/mol. Its IUPAC name is methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate |
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| PubChem CID | 11730600 |
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| Molecular Formula | C25H28N2O4S2 |
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| Molecular Weight | 484.64 g/mol |
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| Exact Mass | 484.15 |
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| IUPAC Name | methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate |
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| SMILES | COC(=O)/C(=C/Sc1ccc(Nc2cccc3c(C)c(C)sc23)cc1)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C25H28N2O4S2/c1-15-16(2)33-22-19(15)8-7-9-20(22)26-17-10-12-18(13-11-17)32-14-21(23(28)30-6)27-24(29)31-25(3,4)5/h7-14,26H,1-6H3,(H,27,29)/b21-14- |
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| InChIKey | IELDMOCFAIMYBX-STZFKDTASA-N |
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| XLogP | 6.89 |
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| TPSA | 76.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.64 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 11730600) is methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C/Sc1ccc(Nc2cccc3c(C)c(C)sc23)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is IELDMOCFAIMYBX-STZFKDTASA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-15-16(2)33-22-19(15)8-7-9-20(22)26-17-10-12-18(13-11-17)32-14-21(23(28)30-6)27-24(29)31-25(3,4)5/h7-14,26H,1-6H3,(H,27,29)/b21-14-.
What are the key properties of methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 484.64 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 11730600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).