2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

C27H25N5O3S — CID 126503639

IUPAC2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)NCCOC)c3)[nH]nc2c1
InChIInChI=1S/C27H25N5O3S/c1-28-26(33)22-8-3-4-9-25(22)36-20-11-12-21-23(31-32-24(21)17-20)13-10-18-6-5-7-19(16-18)30-27(34)29-14-15-35-2/h3-9,11-12,16-17H,14-15H2,1-2H3,(H,28,33)(H,31,32)(H2,29,30,34)
InChIKeyDAYOOBAZOAPZHD-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.24
Rot. Bonds7

About 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126503639) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
PubChem CID126503639
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)NCCOC)c3)[nH]nc2c1
InChIInChI=1S/C27H25N5O3S/c1-28-26(33)22-8-3-4-9-25(22)36-20-11-12-21-23(31-32-24(21)17-20)13-10-18-6-5-7-19(16-18)30-27(34)29-14-15-35-2/h3-9,11-12,16-17H,14-15H2,1-2H3,(H,28,33)(H,31,32)(H2,29,30,34)
InChIKeyDAYOOBAZOAPZHD-UHFFFAOYSA-N
XLogP4.24
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The IUPAC name of 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126503639) is 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
What is the SMILES notation for 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The canonical SMILES for 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)NCCOC)c3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is DAYOOBAZOAPZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-28-26(33)22-8-3-4-9-25(22)36-20-11-12-21-23(31-32-24(21)17-20)13-10-18-6-5-7-19(16-18)30-27(34)29-14-15-35-2/h3-9,11-12,16-17H,14-15H2,1-2H3,(H,28,33)(H,31,32)(H2,29,30,34).
What are the key properties of 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 499.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-(2-methoxyethylcarbamoylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 126503639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).