N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide

C20H22ClF2N3O2S2 — CID 137435283

About N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide

N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide (PubChem CID 137435283) has the molecular formula C20H22ClF2N3O2S2 and a molecular weight of 474.00 g/mol. Its IUPAC name is N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide
• PubChem CID: 137435283
• Molecular Formula: C20H22ClF2N3O2S2
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.08
• IUPAC Name: N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide
• SMILES: CS(C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC=S)cc3F)ccnc21
• InChI: InChI=1S/C20H22ClF2N3O2S2/c1-30(2,3)7-6-27-12-26-10-14(21)18-17(4-5-24-20(18)26)28-19-15(22)8-13(25-11-29)9-16(19)23/h4-5,8-11H,6-7,12H2,1-3H3,(H,25,29)
• InChIKey: GWSUBRRDFGLYGL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide?

The IUPAC name of N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide (CID 137435283) is N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide.

What is the SMILES notation for N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide?

The canonical SMILES for N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide is CS(C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC=S)cc3F)ccnc21.

What is the InChIKey of N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide?

The InChIKey is GWSUBRRDFGLYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O2S2/c1-30(2,3)7-6-27-12-26-10-14(21)18-17(4-5-24-20(18)26)28-19-15(22)8-13(25-11-29)9-16(19)23/h4-5,8-11H,6-7,12H2,1-3H3,(H,25,29).

What are the key properties of N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide?

N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide has a molecular weight of 474.00 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]methanethioamide is sourced from PubChem (CID 137435283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).