3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one
C69H43N17O5S4 — CID 141232475
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1(c2c[nH]nn2)C(c2nnn[nH]2)(c2ccco2)N(c2ccsn2)C(Sc2ccc(-c3cc4ccccc4o3)c(-c3cc4ccccc4s3)c2-c2cc3ccccc3[nH]2)(c2ncc[nH]2)N(c2ccon2)C1(c1nccs1)c1n[nH]c2ccccc12
InChIInChI=1S/C69H43N17O5S4/c87-62-45(34-40-13-2-9-20-50(40)91-62)66(55-38-73-82-76-55)67(56-22-11-30-88-56,63-78-83-84-79-63)86(58-26-32-93-81-58)69(64-70-27-28-71-64,85(57-25-31-89-80-57)68(66,65-72-29-33-92-65)61-43-16-5-7-18-47(43)75-77-61)95-53-24-23-44(51-36-41-14-3-8-19-49(41)90-51)59(54-37-42-15-4-10-21-52(42)94-54)60(53)48-35-39-12-1-6-17-46(39)74-48/h1-38,74H,(H,70,71)(H,75,77)(H,73,76,82)(H,78,79,83,84)
InChIKeyJGBRSAYCKVIXFG-UHFFFAOYSA-N
MW1318.48 g/mol
LogP14.76
Rot. Bonds14
About 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one
3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one (PubChem CID 141232475) has the molecular formula C69H43N17O5S4 and a molecular weight of 1318.48 g/mol. Its IUPAC name is 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one.
Molecular Properties
| Compound Name | 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one |
|---|---|
| PubChem CID | 141232475 |
| Molecular Formula | C69H43N17O5S4 |
| Molecular Weight | 1318.48 g/mol |
| Exact Mass | 1317.25 |
| IUPAC Name | 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one |
| SMILES | O=c1oc2ccccc2cc1C1(c2c[nH]nn2)C(c2nnn[nH]2)(c2ccco2)N(c2ccsn2)C(Sc2ccc(-c3cc4ccccc4o3)c(-c3cc4ccccc4s3)c2-c2cc3ccccc3[nH]2)(c2ncc[nH]2)N(c2ccon2)C1(c1nccs1)c1n[nH]c2ccccc12 |
| InChI | InChI=1S/C69H43N17O5S4/c87-62-45(34-40-13-2-9-20-50(40)91-62)66(55-38-73-82-76-55)67(56-22-11-30-88-56,63-78-83-84-79-63)86(58-26-32-93-81-58)69(64-70-27-28-71-64,85(57-25-31-89-80-57)68(66,65-72-29-33-92-65)61-43-16-5-7-18-47(43)75-77-61)95-53-24-23-44(51-36-41-14-3-8-19-49(41)90-51)59(54-37-42-15-4-10-21-52(42)94-54)60(53)48-35-39-12-1-6-17-46(39)74-48/h1-38,74H,(H,70,71)(H,75,77)(H,73,76,82)(H,78,79,83,84) |
| InChIKey | JGBRSAYCKVIXFG-UHFFFAOYSA-N |
| XLogP | 14.76 |
| TPSA | 283.96 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 95 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1318.48 |
| LogP ≤ 5 | 14.76 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one?
The IUPAC name of 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one (CID 141232475) is 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one?
The canonical SMILES for 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one is O=c1oc2ccccc2cc1C1(c2c[nH]nn2)C(c2nnn[nH]2)(c2ccco2)N(c2ccsn2)C(Sc2ccc(-c3cc4ccccc4o3)c(-c3cc4ccccc4s3)c2-c2cc3ccccc3[nH]2)(c2ncc[nH]2)N(c2ccon2)C1(c1nccs1)c1n[nH]c2ccccc12.
What is the InChIKey of 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one?
The InChIKey is JGBRSAYCKVIXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43N17O5S4/c87-62-45(34-40-13-2-9-20-50(40)91-62)66(55-38-73-82-76-55)67(56-22-11-30-88-56,63-78-83-84-79-63)86(58-26-32-93-81-58)69(64-70-27-28-71-64,85(57-25-31-89-80-57)68(66,65-72-29-33-92-65)61-43-16-5-7-18-47(43)75-77-61)95-53-24-23-44(51-36-41-14-3-8-19-49(41)90-51)59(54-37-42-15-4-10-21-52(42)94-54)60(53)48-35-39-12-1-6-17-46(39)74-48/h1-38,74H,(H,70,71)(H,75,77)(H,73,76,82)(H,78,79,83,84).
What are the key properties of 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one?
3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one has a molecular weight of 1318.48 g/mol, XLogP of 14.76, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)phenyl]sulfanyl-4-(furan-2-yl)-2-(1H-imidazol-2-yl)-6-(1H-indazol-3-yl)-1-(1,2-oxazol-3-yl)-4-(1H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-diazinan-5-yl]chromen-2-one is sourced from PubChem (CID 141232475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 141232475 — identifiers, structure, computed properties (public domain)
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