7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide

C20H23N3O6S2 — CID 86652843

IUPAC7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide
SMILESCOCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12
InChIInChI=1S/C20H23N3O6S2/c1-26-10-15(11-27-2)29-17-8-14(6-12-7-16(20(21)30)23-19(12)17)28-13-4-5-18(22-9-13)31(3,24)25/h4-9,15,23H,10-11H2,1-3H3,(H2,21,30)
InChIKeyDTKYGCLXDOCJOP-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.43
Rot. Bonds10

About 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide

7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide (PubChem CID 86652843) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide.

Molecular Properties

Compound Name7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide
PubChem CID86652843
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide
SMILESCOCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12
InChIInChI=1S/C20H23N3O6S2/c1-26-10-15(11-27-2)29-17-8-14(6-12-7-16(20(21)30)23-19(12)17)28-13-4-5-18(22-9-13)31(3,24)25/h4-9,15,23H,10-11H2,1-3H3,(H2,21,30)
InChIKeyDTKYGCLXDOCJOP-UHFFFAOYSA-N
XLogP2.43
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide?
The IUPAC name of 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide (CID 86652843) is 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide.
What is the SMILES notation for 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide?
The canonical SMILES for 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide is COCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12.
What is the InChIKey of 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide?
The InChIKey is DTKYGCLXDOCJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-26-10-15(11-27-2)29-17-8-14(6-12-7-16(20(21)30)23-19(12)17)28-13-4-5-18(22-9-13)31(3,24)25/h4-9,15,23H,10-11H2,1-3H3,(H2,21,30).
What are the key properties of 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide?
7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide has a molecular weight of 465.55 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide is sourced from PubChem (CID 86652843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).