[3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate

C24H24N2O3S — CID 67212217

IUPAC[3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc2c(Cc3ccccc3)n(Cc3cccs3)nc2c1
InChIInChI=1S/C24H24N2O3S/c1-24(2,3)29-23(27)28-18-11-12-20-21(15-18)25-26(16-19-10-7-13-30-19)22(20)14-17-8-5-4-6-9-17/h4-13,15H,14,16H2,1-3H3
InChIKeyYAUUFVNOQCCSTM-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.05
Rot. Bonds5

About [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate

[3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate (PubChem CID 67212217) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate
PubChem CID67212217
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc2c(Cc3ccccc3)n(Cc3cccs3)nc2c1
InChIInChI=1S/C24H24N2O3S/c1-24(2,3)29-23(27)28-18-11-12-20-21(15-18)25-26(16-19-10-7-13-30-19)22(20)14-17-8-5-4-6-9-17/h4-13,15H,14,16H2,1-3H3
InChIKeyYAUUFVNOQCCSTM-UHFFFAOYSA-N
XLogP6.05
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-Fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-[(5-methylthiophen-2-yl)sulfonylmethyl]indazole
CID 58054527
[1-[(5-Chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate
CID 151010076
N-[[3-[[4-methoxy-3-[(5-methylthiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]acetamide
CID 58054400
3-[(5-Chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole
CID 58054420
1-[(3,4-Dimethoxyphenyl)methyl]-4-methoxy-3-[(5-methylthiophen-2-yl)sulfonylmethyl]indazole
CID 58054493
3-[(5-Chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(4-methoxyphenyl)methyl]indazole
CID 58054519
4-[3-[[4-Methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one
CID 58054551
3-[1-[(3-Cyanophenyl)methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide
CID 66616727
3-[1-[[3-(Dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide
CID 66616849
3-[4-Methoxy-1-[(4-methoxyphenyl)methyl]indazol-3-yl]thiophene-2-sulfonamide
CID 66616984
N-[4-methoxy-1-[(4-methoxyphenyl)methyl]indazol-3-yl]thiophene-2-sulfonamide
CID 66616985
3-[4-Methoxy-1-[(3-methoxyphenyl)methyl]indazol-3-yl]thiophene-2-sulfonamide
CID 66616997

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate?
The IUPAC name of [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate (CID 67212217) is [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate.
What is the SMILES notation for [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate?
The canonical SMILES for [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1ccc2c(Cc3ccccc3)n(Cc3cccs3)nc2c1.
What is the InChIKey of [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate?
The InChIKey is YAUUFVNOQCCSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-24(2,3)29-23(27)28-18-11-12-20-21(15-18)25-26(16-19-10-7-13-30-19)22(20)14-17-8-5-4-6-9-17/h4-13,15H,14,16H2,1-3H3.
What are the key properties of [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate?
[3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate has a molecular weight of 420.53 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate is sourced from PubChem (CID 67212217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).