About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide (PubChem CID 156565603) has the molecular formula C28H29Cl2N5O4S
and a molecular weight of 602.54 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide |
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| PubChem CID | 156565603 |
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| Molecular Formula | C28H29Cl2N5O4S |
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| Molecular Weight | 602.54 g/mol |
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| Exact Mass | 601.13 |
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| IUPAC Name | 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide |
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| SMILES | CC(Oc1ccc2c(c1)c(C(=O)Nc1ccc(N=S(C)(C)=O)cc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C28H29Cl2N5O4S/c1-17(26-22(29)15-31-16-23(26)30)39-20-11-12-24-21(14-20)27(33-35(24)25-6-4-5-13-38-25)28(36)32-18-7-9-19(10-8-18)34-40(2,3)37/h7-12,14-17,25H,4-6,13H2,1-3H3,(H,32,36) |
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| InChIKey | PWAFDWKDVYNTKI-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 107.70 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.54 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide (CID 156565603) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide is CC(Oc1ccc2c(c1)c(C(=O)Nc1ccc(N=S(C)(C)=O)cc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide?
The InChIKey is PWAFDWKDVYNTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O4S/c1-17(26-22(29)15-31-16-23(26)30)39-20-11-12-24-21(14-20)27(33-35(24)25-6-4-5-13-38-25)28(36)32-18-7-9-19(10-8-18)34-40(2,3)37/h7-12,14-17,25H,4-6,13H2,1-3H3,(H,32,36).
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide has a molecular weight of 602.54 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide is sourced from PubChem (CID 156565603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).