4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C19H15BrN4O2S3 — CID 21057139

IUPAC4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3-c2ccccc2)c(SC)s1
InChIInChI=1S/C19H15BrN4O2S3/c1-27-19-16(9-15(28-19)18(21)22)29(25,26)12-7-13(20)17-14(8-12)23-10-24(17)11-5-3-2-4-6-11/h2-10H,1H3,(H3,21,22)
InChIKeyQJGLOGPUPPPHLN-UHFFFAOYSA-N
MW507.46 g/mol
LogP4.69
Rot. Bonds5

About 4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057139) has the molecular formula C19H15BrN4O2S3 and a molecular weight of 507.46 g/mol. Its IUPAC name is 4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057139
Molecular FormulaC19H15BrN4O2S3
Molecular Weight507.46 g/mol
Exact Mass505.95
IUPAC Name4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3-c2ccccc2)c(SC)s1
InChIInChI=1S/C19H15BrN4O2S3/c1-27-19-16(9-15(28-19)18(21)22)29(25,26)12-7-13(20)17-14(8-12)23-10-24(17)11-5-3-2-4-6-11/h2-10H,1H3,(H3,21,22)
InChIKeyQJGLOGPUPPPHLN-UHFFFAOYSA-N
XLogP4.69
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 54.69
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-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057139) is 4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3-c2ccccc2)c(SC)s1.
What is the InChIKey of 4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is QJGLOGPUPPPHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S3/c1-27-19-16(9-15(28-19)18(21)22)29(25,26)12-7-13(20)17-14(8-12)23-10-24(17)11-5-3-2-4-6-11/h2-10H,1H3,(H3,21,22).
What are the key properties of 4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 507.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-1-phenylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).