About 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one
8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one (PubChem CID 169268715) has the molecular formula C27H29ClN4O2S
and a molecular weight of 509.08 g/mol. Its IUPAC name is 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one.
Molecular Properties
| Compound Name | 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one |
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| PubChem CID | 169268715 |
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| Molecular Formula | C27H29ClN4O2S |
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| Molecular Weight | 509.08 g/mol |
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| Exact Mass | 508.17 |
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| IUPAC Name | 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one |
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| SMILES | Cc1cc(C(C)Nc2ccc(Cl)nc2SNC(C)(C)C)c2oc(-c3ccccn3)c(C)c(=O)c2c1 |
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| InChI | InChI=1S/C27H29ClN4O2S/c1-15-13-18(17(3)30-21-10-11-22(28)31-26(21)35-32-27(4,5)6)25-19(14-15)23(33)16(2)24(34-25)20-9-7-8-12-29-20/h7-14,17,30,32H,1-6H3 |
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| InChIKey | FMFRLVNZRNBAAE-UHFFFAOYSA-N |
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| XLogP | 7.09 |
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| TPSA | 80.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.08 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one?
The IUPAC name of 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one (CID 169268715) is 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one.
What is the SMILES notation for 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one?
The canonical SMILES for 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one is Cc1cc(C(C)Nc2ccc(Cl)nc2SNC(C)(C)C)c2oc(-c3ccccn3)c(C)c(=O)c2c1.
What is the InChIKey of 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one?
The InChIKey is FMFRLVNZRNBAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-15-13-18(17(3)30-21-10-11-22(28)31-26(21)35-32-27(4,5)6)25-19(14-15)23(33)16(2)24(34-25)20-9-7-8-12-29-20/h7-14,17,30,32H,1-6H3.
What are the key properties of 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one?
8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one has a molecular weight of 509.08 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[2-(tert-butylamino)sulfanyl-6-chloro-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-2-ylchromen-4-one is sourced from PubChem (CID 169268715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).