About 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 53323010) has the molecular formula C31H33N3O4S2
and a molecular weight of 575.76 g/mol. Its IUPAC name is 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea.
Molecular Properties
| Compound Name | 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea |
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| PubChem CID | 53323010 |
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| Molecular Formula | C31H33N3O4S2 |
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| Molecular Weight | 575.76 g/mol |
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| Exact Mass | 575.19 |
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| IUPAC Name | 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea |
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| SMILES | Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N4CCCC4)sc4c(C)cc(C)cc34)cc2)cc1 |
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| InChI | InChI=1S/C31H33N3O4S2/c1-20-6-12-25(13-7-20)40(37,38)33-31(36)32-15-14-23-8-10-24(11-9-23)27-26-19-21(2)18-22(3)28(26)39-29(27)30(35)34-16-4-5-17-34/h6-13,18-19H,4-5,14-17H2,1-3H3,(H2,32,33,36) |
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| InChIKey | NJOGEUTXBVFHJY-UHFFFAOYSA-N |
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| XLogP | 5.96 |
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| TPSA | 95.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.76 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea (CID 53323010) is 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N4CCCC4)sc4c(C)cc(C)cc34)cc2)cc1.
What is the InChIKey of 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is NJOGEUTXBVFHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S2/c1-20-6-12-25(13-7-20)40(37,38)33-31(36)32-15-14-23-8-10-24(11-9-23)27-26-19-21(2)18-22(3)28(26)39-29(27)30(35)34-16-4-5-17-34/h6-13,18-19H,4-5,14-17H2,1-3H3,(H2,32,33,36).
What are the key properties of 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea?
1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 575.76 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5,7-dimethyl-2-(pyrrolidine-1-carbonyl)-1-benzothiophen-3-yl]phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 53323010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).