About [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
[3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68796918) has the molecular formula C29H17Cl3FNO4S2
and a molecular weight of 632.95 g/mol. Its IUPAC name is [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate |
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| PubChem CID | 68796918 |
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| Molecular Formula | C29H17Cl3FNO4S2 |
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| Molecular Weight | 632.95 g/mol |
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| Exact Mass | 630.96 |
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| IUPAC Name | [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate |
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| SMILES | O=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(-c2ccc(F)c(Cl)c2)s1)C(=O)c1ccc(Cl)cc1Cl |
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| InChI | InChI=1S/C29H17Cl3FNO4S2/c30-18-7-9-20(21(31)13-18)27(35)34(15-19-8-11-25(39-19)17-6-10-23(33)22(32)12-17)24-14-26(16-4-2-1-3-5-16)40-28(24)38-29(36)37/h1-14H,15H2,(H,36,37) |
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| InChIKey | YGMBFDZBFXXZIT-UHFFFAOYSA-N |
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| XLogP | 10.15 |
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| TPSA | 66.84 Ų |
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| H-Bond Donors | 1 |
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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 | 632.95 |
| LogP ≤ 5 | 10.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68796918) is [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(-c2ccc(F)c(Cl)c2)s1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is YGMBFDZBFXXZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl3FNO4S2/c30-18-7-9-20(21(31)13-18)27(35)34(15-19-8-11-25(39-19)17-6-10-23(33)22(32)12-17)24-14-26(16-4-2-1-3-5-16)40-28(24)38-29(36)37/h1-14H,15H2,(H,36,37).
What are the key properties of [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 632.95 g/mol, XLogP of 10.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).