5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide

C23H20N2O4S2 — CID 86652857

IUPAC5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide
SMILESCS(=O)(=O)c1ccc(Oc2cc(OCc3ccccc3)c3[nH]c(C(N)=S)cc3c2)cc1
InChIInChI=1S/C23H20N2O4S2/c1-31(26,27)19-9-7-17(8-10-19)29-18-11-16-12-20(23(24)30)25-22(16)21(13-18)28-14-15-5-3-2-4-6-15/h2-13,25H,14H2,1H3,(H2,24,30)
InChIKeyNEKHBZYYGPIKQP-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.58
Rot. Bonds7

About 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide

5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide (PubChem CID 86652857) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide
PubChem CID86652857
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC Name5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide
SMILESCS(=O)(=O)c1ccc(Oc2cc(OCc3ccccc3)c3[nH]c(C(N)=S)cc3c2)cc1
InChIInChI=1S/C23H20N2O4S2/c1-31(26,27)19-9-7-17(8-10-19)29-18-11-16-12-20(23(24)30)25-22(16)21(13-18)28-14-15-5-3-2-4-6-15/h2-13,25H,14H2,1H3,(H2,24,30)
InChIKeyNEKHBZYYGPIKQP-UHFFFAOYSA-N
XLogP4.58
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide?
The IUPAC name of 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide (CID 86652857) is 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide.
What is the SMILES notation for 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide?
The canonical SMILES for 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide is CS(=O)(=O)c1ccc(Oc2cc(OCc3ccccc3)c3[nH]c(C(N)=S)cc3c2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide?
The InChIKey is NEKHBZYYGPIKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-31(26,27)19-9-7-17(8-10-19)29-18-11-16-12-20(23(24)30)25-22(16)21(13-18)28-14-15-5-3-2-4-6-15/h2-13,25H,14H2,1H3,(H2,24,30).
What are the key properties of 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide?
5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide has a molecular weight of 452.56 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide is sourced from PubChem (CID 86652857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).