4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole

C20H21N3O3S2 — CID 4589338

IUPAC4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole
SMILESCC(C)CSc1cc([N+](=O)[O-])cc2c1c(C1OCCS1)nn2-c1ccccc1
InChIInChI=1S/C20H21N3O3S2/c1-13(2)12-28-17-11-15(23(24)25)10-16-18(17)19(20-26-8-9-27-20)21-22(16)14-6-4-3-5-7-14/h3-7,10-11,13,20H,8-9,12H2,1-2H3
InChIKeyXZLUTCOCFALZAS-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.44
Rot. Bonds6

About 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole

4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole (PubChem CID 4589338) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole.

Molecular Properties

Compound Name4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole
PubChem CID4589338
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole
SMILESCC(C)CSc1cc([N+](=O)[O-])cc2c1c(C1OCCS1)nn2-c1ccccc1
InChIInChI=1S/C20H21N3O3S2/c1-13(2)12-28-17-11-15(23(24)25)10-16-18(17)19(20-26-8-9-27-20)21-22(16)14-6-4-3-5-7-14/h3-7,10-11,13,20H,8-9,12H2,1-2H3
InChIKeyXZLUTCOCFALZAS-UHFFFAOYSA-N
XLogP5.44
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole
CID 3897180
6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde
CID 12023038
3,6-dinitro-1-phenylindazole
CID 13221052
3,5-dinitro-1-phenylindazole
CID 13221051
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine
CID 133425866
4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 150471175
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
CID 21233386
4-benzylsulfanyl-6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonitrile
CID 156744542
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
CID 135592274
1-[4-[1-(3-nitrophenyl)ethyl]morpholin-2-yl]ethanamine
CID 81491606

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole?
The IUPAC name of 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole (CID 4589338) is 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole.
What is the SMILES notation for 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole?
The canonical SMILES for 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole is CC(C)CSc1cc([N+](=O)[O-])cc2c1c(C1OCCS1)nn2-c1ccccc1.
What is the InChIKey of 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole?
The InChIKey is XZLUTCOCFALZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-13(2)12-28-17-11-15(23(24)25)10-16-18(17)19(20-26-8-9-27-20)21-22(16)14-6-4-3-5-7-14/h3-7,10-11,13,20H,8-9,12H2,1-2H3.
What are the key properties of 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole?
4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole has a molecular weight of 415.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole is sourced from PubChem (CID 4589338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).