1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one

C26H26ClFN2O5S2 — CID 58054416

IUPAC1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one
SMILESCOc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)C(C)(C)O)c1
InChIInChI=1S/C26H26ClFN2O5S2/c1-26(2,32)21(31)10-7-16-5-4-6-17(13-16)14-30-20-9-8-18(28)25(35-3)24(20)19(29-30)15-37(33,34)23-12-11-22(27)36-23/h4-6,8-9,11-13,32H,7,10,14-15H2,1-3H3
InChIKeyRJHPSQHIZRIGIF-UHFFFAOYSA-N
MW565.09 g/mol
LogP5.19
Rot. Bonds10

About 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one

1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one (PubChem CID 58054416) has the molecular formula C26H26ClFN2O5S2 and a molecular weight of 565.09 g/mol. Its IUPAC name is 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one
PubChem CID58054416
Molecular FormulaC26H26ClFN2O5S2
Molecular Weight565.09 g/mol
Exact Mass564.10
IUPAC Name1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one
SMILESCOc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)C(C)(C)O)c1
InChIInChI=1S/C26H26ClFN2O5S2/c1-26(2,32)21(31)10-7-16-5-4-6-17(13-16)14-30-20-9-8-18(28)25(35-3)24(20)19(29-30)15-37(33,34)23-12-11-22(27)36-23/h4-6,8-9,11-13,32H,7,10,14-15H2,1-3H3
InChIKeyRJHPSQHIZRIGIF-UHFFFAOYSA-N
XLogP5.19
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.09
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one?
The IUPAC name of 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one (CID 58054416) is 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one.
What is the SMILES notation for 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one?
The canonical SMILES for 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one is COc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)C(C)(C)O)c1.
What is the InChIKey of 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one?
The InChIKey is RJHPSQHIZRIGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O5S2/c1-26(2,32)21(31)10-7-16-5-4-6-17(13-16)14-30-20-9-8-18(28)25(35-3)24(20)19(29-30)15-37(33,34)23-12-11-22(27)36-23/h4-6,8-9,11-13,32H,7,10,14-15H2,1-3H3.
What are the key properties of 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one?
1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one has a molecular weight of 565.09 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one is sourced from PubChem (CID 58054416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).