3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one

C53H31N5O4S — CID 140999262

About 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one

3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one (PubChem CID 140999262) has the molecular formula C53H31N5O4S and a molecular weight of 833.93 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one
• PubChem CID: 140999262
• Molecular Formula: C53H31N5O4S
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.21
• IUPAC Name: 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one
• SMILES: O=c1oc2ccccc2cc1-c1c(-c2cc3ccccc3o2)c2c(c(-c3ccc4ccccc4n3)c1-c1nccc3ccccc13)OC(c1nc3ccccc3[nH]1)(c1cccs1)N2
• InChI: InChI=1S/C53H31N5O4S/c59-51-35(28-32-14-3-10-21-41(32)61-51)44-46(42-29-33-15-4-9-20-40(33)60-42)49-50(62-53(58-49,43-22-11-27-63-43)52-56-37-18-7-8-19-38(37)57-52)45(39-24-23-31-13-2-6-17-36(31)55-39)47(44)48-34-16-5-1-12-30(34)25-26-54-48/h1-29,58H,(H,56,57)
• InChIKey: DIBLGMAEWAMQQL-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 119.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one?

The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one (CID 140999262) is 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one.

What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one?

The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1c(-c2cc3ccccc3o2)c2c(c(-c3ccc4ccccc4n3)c1-c1nccc3ccccc13)OC(c1nc3ccccc3[nH]1)(c1cccs1)N2.

What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one?

The InChIKey is DIBLGMAEWAMQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5O4S/c59-51-35(28-32-14-3-10-21-41(32)61-51)44-46(42-29-33-15-4-9-20-40(33)60-42)49-50(62-53(58-49,43-22-11-27-63-43)52-56-37-18-7-8-19-38(37)57-52)45(39-24-23-31-13-2-6-17-36(31)55-39)47(44)48-34-16-5-1-12-30(34)25-26-54-48/h1-29,58H,(H,56,57).

What are the key properties of 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one?

3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one has a molecular weight of 833.93 g/mol, XLogP of 12.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one is sourced from PubChem (CID 140999262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).