4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane

C25H24N2O3S3 — CID 157189579

IUPAC4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane
SMILESC.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3cc(-c4ccccc4)ccc3O)c2)c(SC)s1
InChIInChI=1S/C24H20N2O3S3.CH4/c1-30-24-22(14-21(31-24)23(25)26)32(28,29)18-9-5-8-17(12-18)19-13-16(10-11-20(19)27)15-6-3-2-4-7-15;/h2-14,27H,1H3,(H3,25,26);1H4
InChIKeyAPNOEMJVEFCCQY-UHFFFAOYSA-N
MW496.68 g/mol
LogP6.26
Rot. Bonds6

About 4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane

4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane (PubChem CID 157189579) has the molecular formula C25H24N2O3S3 and a molecular weight of 496.68 g/mol. Its IUPAC name is 4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane.

Molecular Properties

Compound Name4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane
PubChem CID157189579
Molecular FormulaC25H24N2O3S3
Molecular Weight496.68 g/mol
Exact Mass496.09
IUPAC Name4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane
SMILESC.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3cc(-c4ccccc4)ccc3O)c2)c(SC)s1
InChIInChI=1S/C24H20N2O3S3.CH4/c1-30-24-22(14-21(31-24)23(25)26)32(28,29)18-9-5-8-17(12-18)19-13-16(10-11-20(19)27)15-6-3-2-4-7-15;/h2-14,27H,1H3,(H3,25,26);1H4
InChIKeyAPNOEMJVEFCCQY-UHFFFAOYSA-N
XLogP6.26
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane?
The IUPAC name of 4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane (CID 157189579) is 4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane.
What is the SMILES notation for 4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane?
The canonical SMILES for 4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane is C.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3cc(-c4ccccc4)ccc3O)c2)c(SC)s1.
What is the InChIKey of 4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane?
The InChIKey is APNOEMJVEFCCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S3.CH4/c1-30-24-22(14-21(31-24)23(25)26)32(28,29)18-9-5-8-17(12-18)19-13-16(10-11-20(19)27)15-6-3-2-4-7-15;/h2-14,27H,1H3,(H3,25,26);1H4.
What are the key properties of 4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane?
4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane has a molecular weight of 496.68 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane is sourced from PubChem (CID 157189579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).