About 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate
9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 158262564) has the molecular formula C25H16Cl2N4O3S2
and a molecular weight of 555.47 g/mol. Its IUPAC name is 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate.
Molecular Properties
| Compound Name | 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate |
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| PubChem CID | 158262564 |
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| Molecular Formula | C25H16Cl2N4O3S2 |
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| Molecular Weight | 555.47 g/mol |
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| Exact Mass | 554.00 |
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| IUPAC Name | 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate |
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| SMILES | COC(=O)c1sc2cccc(Cl)c2c1N.O=c1[nH]c(-c2ccncc2)nc2c1sc1cccc(Cl)c12 |
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| InChI | InChI=1S/C15H8ClN3OS.C10H8ClNO2S/c16-9-2-1-3-10-11(9)12-13(21-10)15(20)19-14(18-12)8-4-6-17-7-5-8;1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h1-7H,(H,18,19,20);2-4H,12H2,1H3 |
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| InChIKey | GIAVPKZWTJAUKN-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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| TPSA | 110.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.47 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate (CID 158262564) is 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(Cl)c2c1N.O=c1[nH]c(-c2ccncc2)nc2c1sc1cccc(Cl)c12.
What is the InChIKey of 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is GIAVPKZWTJAUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3OS.C10H8ClNO2S/c16-9-2-1-3-10-11(9)12-13(21-10)15(20)19-14(18-12)8-4-6-17-7-5-8;1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h1-7H,(H,18,19,20);2-4H,12H2,1H3.
What are the key properties of 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate?
9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 555.47 g/mol, XLogP of 6.78, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-pyridin-4-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one;methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 158262564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).