4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C19H18N2O3S3 — CID 21057109

IUPAC4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(OC)cc(-c3ccccc3)c2)c(SC)s1
InChIInChI=1S/C19H18N2O3S3/c1-24-14-8-13(12-6-4-3-5-7-12)9-15(10-14)27(22,23)17-11-16(18(20)21)26-19(17)25-2/h3-11H,1-2H3,(H3,20,21)
InChIKeyXMKGGTZNQPYUSF-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.26
Rot. Bonds6

About 4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057109) has the molecular formula C19H18N2O3S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057109
Molecular FormulaC19H18N2O3S3
Molecular Weight418.57 g/mol
Exact Mass418.05
IUPAC Name4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(OC)cc(-c3ccccc3)c2)c(SC)s1
InChIInChI=1S/C19H18N2O3S3/c1-24-14-8-13(12-6-4-3-5-7-12)9-15(10-14)27(22,23)17-11-16(18(20)21)26-19(17)25-2/h3-11H,1-2H3,(H3,20,21)
InChIKeyXMKGGTZNQPYUSF-UHFFFAOYSA-N
XLogP4.26
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
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-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057109) is 4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cc(OC)cc(-c3ccccc3)c2)c(SC)s1.
What is the InChIKey of 4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is XMKGGTZNQPYUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S3/c1-24-14-8-13(12-6-4-3-5-7-12)9-15(10-14)27(22,23)17-11-16(18(20)21)26-19(17)25-2/h3-11H,1-2H3,(H3,20,21).
What are the key properties of 4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 418.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).