2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate

C27H24N4O4S — CID 118426520

IUPAC2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)OCCOC)c3)[nH]nc2c1
InChIInChI=1S/C27H24N4O4S/c1-28-26(32)22-8-3-4-9-25(22)36-20-11-12-21-23(30-31-24(21)17-20)13-10-18-6-5-7-19(16-18)29-27(33)35-15-14-34-2/h3-9,11-12,16-17H,14-15H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyXGWLAVLIFYFJHX-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.67
Rot. Bonds7

About 2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate

2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate (PubChem CID 118426520) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate
PubChem CID118426520
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)OCCOC)c3)[nH]nc2c1
InChIInChI=1S/C27H24N4O4S/c1-28-26(32)22-8-3-4-9-25(22)36-20-11-12-21-23(30-31-24(21)17-20)13-10-18-6-5-7-19(16-18)29-27(33)35-15-14-34-2/h3-9,11-12,16-17H,14-15H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyXGWLAVLIFYFJHX-UHFFFAOYSA-N
XLogP4.67
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate (CID 118426520) is 2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NC(=O)OCCOC)c3)[nH]nc2c1.
What is the InChIKey of 2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate?
The InChIKey is XGWLAVLIFYFJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-28-26(32)22-8-3-4-9-25(22)36-20-11-12-21-23(30-31-24(21)17-20)13-10-18-6-5-7-19(16-18)29-27(33)35-15-14-34-2/h3-9,11-12,16-17H,14-15H2,1-2H3,(H,28,32)(H,29,33)(H,30,31).
What are the key properties of 2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate?
2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate has a molecular weight of 500.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate is sourced from PubChem (CID 118426520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).