About tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate
tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate (PubChem CID 58696515) has the molecular formula C30H33ClN6O3S
and a molecular weight of 593.15 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate |
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| PubChem CID | 58696515 |
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| Molecular Formula | C30H33ClN6O3S |
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| Molecular Weight | 593.15 g/mol |
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| Exact Mass | 592.20 |
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| IUPAC Name | tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate |
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| SMILES | CN(CCCn1c(N(C)C)nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C30H33ClN6O3S/c1-30(2,3)40-29(39)35(6)14-7-15-36-24-13-12-21(16-22(24)33-28(36)34(4)5)37-18-32-23-17-25(41-26(23)27(37)38)19-8-10-20(31)11-9-19/h8-13,16-18H,7,14-15H2,1-6H3 |
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| InChIKey | FEPISIOMKNKFMP-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 85.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.15 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate (CID 58696515) is tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate is CN(CCCn1c(N(C)C)nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate?
The InChIKey is FEPISIOMKNKFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3S/c1-30(2,3)40-29(39)35(6)14-7-15-36-24-13-12-21(16-22(24)33-28(36)34(4)5)37-18-32-23-17-25(41-26(23)27(37)38)19-8-10-20(31)11-9-19/h8-13,16-18H,7,14-15H2,1-6H3.
What are the key properties of tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate has a molecular weight of 593.15 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 58696515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).