3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole

C21H19ClN2O4S2 — CID 58054420

IUPAC3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole
SMILESCOc1ccccc1Cn1nc(CS(=O)(=O)c2ccc(Cl)s2)c2c(OC)cccc21
InChIInChI=1S/C21H19ClN2O4S2/c1-27-17-8-4-3-6-14(17)12-24-16-7-5-9-18(28-2)21(16)15(23-24)13-30(25,26)20-11-10-19(22)29-20/h3-11H,12-13H2,1-2H3
InChIKeyBZEFMPLGUGDLAE-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.79
Rot. Bonds7

About 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole

3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole (PubChem CID 58054420) has the molecular formula C21H19ClN2O4S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole
PubChem CID58054420
Molecular FormulaC21H19ClN2O4S2
Molecular Weight462.98 g/mol
Exact Mass462.05
IUPAC Name3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole
SMILESCOc1ccccc1Cn1nc(CS(=O)(=O)c2ccc(Cl)s2)c2c(OC)cccc21
InChIInChI=1S/C21H19ClN2O4S2/c1-27-17-8-4-3-6-14(17)12-24-16-7-5-9-18(28-2)21(16)15(23-24)13-30(25,26)20-11-10-19(22)29-20/h3-11H,12-13H2,1-2H3
InChIKeyBZEFMPLGUGDLAE-UHFFFAOYSA-N
XLogP4.79
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole (CID 58054420) is 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole is COc1ccccc1Cn1nc(CS(=O)(=O)c2ccc(Cl)s2)c2c(OC)cccc21.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole?
The InChIKey is BZEFMPLGUGDLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S2/c1-27-17-8-4-3-6-14(17)12-24-16-7-5-9-18(28-2)21(16)15(23-24)13-30(25,26)20-11-10-19(22)29-20/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole?
3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole has a molecular weight of 462.98 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxy-1-[(2-methoxyphenyl)methyl]indazole is sourced from PubChem (CID 58054420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).