4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C20H15BrCl2N4O2S3 — CID 11250283

IUPAC4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3Cc2c(Cl)cccc2Cl)c(SC)s1
InChIInChI=1S/C20H15BrCl2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25)
InChIKeyGVTLGCWKXNCALF-UHFFFAOYSA-N
MW590.38 g/mol
LogP6.05
Rot. Bonds6

About 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 11250283) has the molecular formula C20H15BrCl2N4O2S3 and a molecular weight of 590.38 g/mol. Its IUPAC name is 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID11250283
Molecular FormulaC20H15BrCl2N4O2S3
Molecular Weight590.38 g/mol
Exact Mass587.89
IUPAC Name4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3Cc2c(Cl)cccc2Cl)c(SC)s1
InChIInChI=1S/C20H15BrCl2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25)
InChIKeyGVTLGCWKXNCALF-UHFFFAOYSA-N
XLogP6.05
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.38
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 11250283) is 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3Cc2c(Cl)cccc2Cl)c(SC)s1.
What is the InChIKey of 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is GVTLGCWKXNCALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25).
What are the key properties of 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 590.38 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-1-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 11250283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).