2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate

C25H24N4O4S — CID 126760936

IUPAC2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate
SMILESCNC(=O)c1ccccc1Sc1ccc2c(-c3ccc(NC(=O)OCCOC)cc3)n[nH]c2c1
InChIInChI=1S/C25H24N4O4S/c1-26-24(30)20-5-3-4-6-22(20)34-18-11-12-19-21(15-18)28-29-23(19)16-7-9-17(10-8-16)27-25(31)33-14-13-32-2/h3-12,15H,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyHBBKHVLPWSYUKT-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.94
Rot. Bonds8

About 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate

2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate (PubChem CID 126760936) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate
PubChem CID126760936
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate
SMILESCNC(=O)c1ccccc1Sc1ccc2c(-c3ccc(NC(=O)OCCOC)cc3)n[nH]c2c1
InChIInChI=1S/C25H24N4O4S/c1-26-24(30)20-5-3-4-6-22(20)34-18-11-12-19-21(15-18)28-29-23(19)16-7-9-17(10-8-16)27-25(31)33-14-13-32-2/h3-12,15H,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyHBBKHVLPWSYUKT-UHFFFAOYSA-N
XLogP4.94
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
CID 129015221
2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
CID 126760833
2-(2-methoxyethoxy)ethyl N-[3-[2-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-2H-indazol-3-yl]ethynyl]phenyl]carbamate
CID 126760820
N-methyl-2-[[3-[(Z)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide;N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 162040435
N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134152183
2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
CID 126503670
N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134142551
N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134146122
N-ethoxy-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91606124
2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide
CID 131871370
methyl 4-[2-(methylcarbamoyl)phenyl]sulfanylbenzoate
CID 10638032
ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate
CID 134138342

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate (CID 126760936) is 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate is CNC(=O)c1ccccc1Sc1ccc2c(-c3ccc(NC(=O)OCCOC)cc3)n[nH]c2c1.
What is the InChIKey of 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate?
The InChIKey is HBBKHVLPWSYUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-26-24(30)20-5-3-4-6-22(20)34-18-11-12-19-21(15-18)28-29-23(19)16-7-9-17(10-8-16)27-25(31)33-14-13-32-2/h3-12,15H,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate?
2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate has a molecular weight of 476.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[4-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 126760936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).