5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole

C32H21N9OS2 — CID 141392098

About 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole

5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole (PubChem CID 141392098) has the molecular formula C32H21N9OS2 and a molecular weight of 611.72 g/mol. Its IUPAC name is 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole
• PubChem CID: 141392098
• Molecular Formula: C32H21N9OS2
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.13
• IUPAC Name: 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole
• SMILES: c1c[nH]c(-c2c(-c3cccs3)cc3c(c2-c2ccn[nH]2)C(c2ncc[nH]2)=C(c2nn[nH]n2)C(c2cc4ccccc4o2)S3)c1
• InChI: InChI=1S/C32H21N9OS2/c1-2-7-21-17(5-1)15-22(42-21)30-29(32-38-40-41-39-32)28(31-34-12-13-35-31)27-24(44-30)16-18(23-8-4-14-43-23)25(19-6-3-10-33-19)26(27)20-9-11-36-37-20/h1-16,30,33H,(H,34,35)(H,36,37)(H,38,39,40,41)
• InChIKey: VAORLLRXGCLOED-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 140.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole?

The IUPAC name of 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole (CID 141392098) is 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole.

What is the SMILES notation for 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole?

The canonical SMILES for 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole is c1c[nH]c(-c2c(-c3cccs3)cc3c(c2-c2ccn[nH]2)C(c2ncc[nH]2)=C(c2nn[nH]n2)C(c2cc4ccccc4o2)S3)c1.

What is the InChIKey of 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole?

The InChIKey is VAORLLRXGCLOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N9OS2/c1-2-7-21-17(5-1)15-22(42-21)30-29(32-38-40-41-39-32)28(31-34-12-13-35-31)27-24(44-30)16-18(23-8-4-14-43-23)25(19-6-3-10-33-19)26(27)20-9-11-36-37-20/h1-16,30,33H,(H,34,35)(H,36,37)(H,38,39,40,41).

What are the key properties of 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole?

5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole has a molecular weight of 611.72 g/mol, XLogP of 7.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-yl-2H-thiochromen-3-yl]-2H-tetrazole is sourced from PubChem (CID 141392098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).