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

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).