4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C21H20N4O2S3 — CID 21057061

IUPAC4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3nc4ccccc4n3CC)c2)c(SC)s1
InChIInChI=1S/C21H20N4O2S3/c1-3-25-16-10-5-4-9-15(16)24-20(25)13-7-6-8-14(11-13)30(26,27)18-12-17(19(22)23)29-21(18)28-2/h4-12H,3H2,1-2H3,(H3,22,23)
InChIKeyLZKHKJHIBNISHF-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.62
Rot. Bonds6

About 4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057061) has the molecular formula C21H20N4O2S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057061
Molecular FormulaC21H20N4O2S3
Molecular Weight456.62 g/mol
Exact Mass456.07
IUPAC Name4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3nc4ccccc4n3CC)c2)c(SC)s1
InChIInChI=1S/C21H20N4O2S3/c1-3-25-16-10-5-4-9-15(16)24-20(25)13-7-6-8-14(11-13)30(26,27)18-12-17(19(22)23)29-21(18)28-2/h4-12H,3H2,1-2H3,(H3,22,23)
InChIKeyLZKHKJHIBNISHF-UHFFFAOYSA-N
XLogP4.62
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.62
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-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057061) is 4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3nc4ccccc4n3CC)c2)c(SC)s1.
What is the InChIKey of 4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is LZKHKJHIBNISHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S3/c1-3-25-16-10-5-4-9-15(16)24-20(25)13-7-6-8-14(11-13)30(26,27)18-12-17(19(22)23)29-21(18)28-2/h4-12H,3H2,1-2H3,(H3,22,23).
What are the key properties of 4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 456.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).