About benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate
benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate (PubChem CID 69242248) has the molecular formula C35H34N6O4S
and a molecular weight of 634.76 g/mol. Its IUPAC name is benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate |
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| PubChem CID | 69242248 |
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| Molecular Formula | C35H34N6O4S |
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| Molecular Weight | 634.76 g/mol |
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| Exact Mass | 634.24 |
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| IUPAC Name | benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate |
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| SMILES | CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)N(C)C(=O)OCc3ccccc3)nc2s1 |
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| InChI | InChI=1S/C35H34N6O4S/c1-3-28-22-29-30(36-33(37-31(29)46-28)38-34(43)39(2)35(44)45-23-24-10-6-4-7-11-24)40-18-20-41(21-19-40)32(42)27-16-14-26(15-17-27)25-12-8-5-9-13-25/h4-17,22H,3,18-21,23H2,1-2H3,(H,36,37,38,43) |
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| InChIKey | DSCOUOVNSXAKEV-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 107.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 634.76 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate (CID 69242248) is benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)N(C)C(=O)OCc3ccccc3)nc2s1.
What is the InChIKey of benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate?
The InChIKey is DSCOUOVNSXAKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O4S/c1-3-28-22-29-30(36-33(37-31(29)46-28)38-34(43)39(2)35(44)45-23-24-10-6-4-7-11-24)40-18-20-41(21-19-40)32(42)27-16-14-26(15-17-27)25-12-8-5-9-13-25/h4-17,22H,3,18-21,23H2,1-2H3,(H,36,37,38,43).
What are the key properties of benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate?
benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate has a molecular weight of 634.76 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]-N-methylcarbamate is sourced from PubChem (CID 69242248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).