4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C20H15BrFN5O4S3 — CID 21057135

About 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057135) has the molecular formula C20H15BrFN5O4S3 and a molecular weight of 584.47 g/mol. Its IUPAC name is 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

• Compound Name: 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
• PubChem CID: 21057135
• Molecular Formula: C20H15BrFN5O4S3
• Molecular Weight: 584.47 g/mol
• Exact Mass: 582.95
• IUPAC Name: 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
• SMILES: [H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3Cc2cc([N+](=O)[O-])ccc2F)c(SC)s1
• InChI: InChI=1S/C20H15BrFN5O4S3/c1-32-20-17(7-16(33-20)19(23)24)34(30,31)12-5-13(21)18-15(6-12)25-9-26(18)8-10-4-11(27(28)29)2-3-14(10)22/h2-7,9H,8H2,1H3,(H3,23,24)
• InChIKey: WSCOXSNJXMBLQJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?

The IUPAC name of 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057135) is 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

What is the SMILES notation for 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?

The canonical SMILES for 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3Cc2cc([N+](=O)[O-])ccc2F)c(SC)s1.

What is the InChIKey of 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?

The InChIKey is WSCOXSNJXMBLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN5O4S3/c1-32-20-17(7-16(33-20)19(23)24)34(30,31)12-5-13(21)18-15(6-12)25-9-26(18)8-10-4-11(27(28)29)2-3-14(10)22/h2-7,9H,8H2,1H3,(H3,23,24).

What are the key properties of 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?

4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 584.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-bromo-1-[(2-fluoro-5-nitrophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).