About 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine
7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine (PubChem CID 67970044) has the molecular formula C25H24ClFN4O4S2
and a molecular weight of 563.08 g/mol. Its IUPAC name is 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine.
Molecular Properties
| Compound Name | 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine |
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| PubChem CID | 67970044 |
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| Molecular Formula | C25H24ClFN4O4S2 |
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| Molecular Weight | 563.08 g/mol |
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| Exact Mass | 562.09 |
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| IUPAC Name | 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine |
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| SMILES | COc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3csc4c(C)ncnc34)c2Cl)S(=O)O)cc1 |
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| InChI | InChI=1S/C25H24ClFN4O4S2/c1-15-24-22(29-14-28-15)18(13-36-24)25(32)30-23-19(27)10-11-20(21(23)26)31(37(33)34)12-4-3-5-16-6-8-17(35-2)9-7-16/h6-11,13-14H,3-5,12H2,1-2H3,(H,30,32)(H,33,34) |
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| InChIKey | HJQGXUPWCVXZLA-UHFFFAOYSA-N |
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| XLogP | 6.02 |
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| TPSA | 104.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.08 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine?
The IUPAC name of 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine (CID 67970044) is 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine?
The canonical SMILES for 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine is COc1ccc(CCCCN(c2ccc(F)c(NC(=O)c3csc4c(C)ncnc34)c2Cl)S(=O)O)cc1.
What is the InChIKey of 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine?
The InChIKey is HJQGXUPWCVXZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O4S2/c1-15-24-22(29-14-28-15)18(13-36-24)25(32)30-23-19(27)10-11-20(21(23)26)31(37(33)34)12-4-3-5-16-6-8-17(35-2)9-7-16/h6-11,13-14H,3-5,12H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine?
7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine has a molecular weight of 563.08 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 67970044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).