methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate

C26H17ClN2O5S3 — CID 156685658

IUPACmethyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate
SMILES[C-]#[N+]c1sccc1-c1c(-c2cccs2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(OCC(=O)OC)cc12
InChIInChI=1S/C26H17ClN2O5S3/c1-28-26-19(11-13-36-26)24-20-14-17(34-15-23(30)33-2)7-10-21(20)29(25(24)22-4-3-12-35-22)37(31,32)18-8-5-16(27)6-9-18/h3-14H,15H2,2H3
InChIKeyPDSJZXAOQWWYPJ-UHFFFAOYSA-N
MW569.09 g/mol
LogP7.09
Rot. Bonds7

About methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate

methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate (PubChem CID 156685658) has the molecular formula C26H17ClN2O5S3 and a molecular weight of 569.09 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate
PubChem CID156685658
Molecular FormulaC26H17ClN2O5S3
Molecular Weight569.09 g/mol
Exact Mass568.00
IUPAC Namemethyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate
SMILES[C-]#[N+]c1sccc1-c1c(-c2cccs2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(OCC(=O)OC)cc12
InChIInChI=1S/C26H17ClN2O5S3/c1-28-26-19(11-13-36-26)24-20-14-17(34-15-23(30)33-2)7-10-21(20)29(25(24)22-4-3-12-35-22)37(31,32)18-8-5-16(27)6-9-18/h3-14H,15H2,2H3
InChIKeyPDSJZXAOQWWYPJ-UHFFFAOYSA-N
XLogP7.09
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.09
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate with MolForge

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-phenylindole
CID 156685635
2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 156685586
2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid
CID 156685842
methyl 6-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]spiro[3.3]heptane-2-carboxylate
CID 156685679
3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid
CID 156685745
2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid
CID 156685705
1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid
CID 156685885
methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate
CID 156685622
2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid
CID 156685616
methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate
CID 156685541
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
3-[1-(4-chlorophenyl)sulfinyl-5-methoxy-2-thiophen-2-ylindol-3-yl]thiophene-2-carbonitrile
CID 171554119

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate?
The IUPAC name of methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate (CID 156685658) is methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate is [C-]#[N+]c1sccc1-c1c(-c2cccs2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(OCC(=O)OC)cc12.
What is the InChIKey of methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate?
The InChIKey is PDSJZXAOQWWYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN2O5S3/c1-28-26-19(11-13-36-26)24-20-14-17(34-15-23(30)33-2)7-10-21(20)29(25(24)22-4-3-12-35-22)37(31,32)18-8-5-16(27)6-9-18/h3-14H,15H2,2H3.
What are the key properties of methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate?
methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate has a molecular weight of 569.09 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindol-5-yl]oxyacetate is sourced from PubChem (CID 156685658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).