3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid

C89H79ClN2O12S6 — CID 157496077

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)sc3ccccc23)cc(C)c1Cl.O=C(NS(=O)(=O)C1CC1)c1sc2ccccc2c1CCCOc1cccc2ccccc12.O=C(O)c1sc2ccccc2c1CCCc1cccc2ccccc12.O=C(O)c1sc2ccccc2c1CCc1cccc2ccccc12
InChIInChI=1S/C25H23NO4S2.C22H18O2S.C21H22ClNO4S2.C21H16O2S/c27-25(26-32(28,29)18-14-15-18)24-21(20-10-3-4-13-23(20)31-24)11-6-16-30-22-12-5-8-17-7-1-2-9-19(17)22;23-22(24)21-19(18-12-3-4-14-20(18)25-21)13-6-10-16-9-5-8-15-7-1-2-11-17(15)16;1-13-11-15(12-14(2)19(13)22)27-10-6-8-17-16-7-4-5-9-18(16)28-20(17)21(24)23-29(3,25)26;22-21(23)20-18(17-10-3-4-11-19(17)24-20)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-5,7-10,12-13,18H,6,11,14-16H2,(H,26,27);1-5,7-9,11-12,14H,6,10,13H2,(H,23,24);4-5,7,9,11-12H,6,8,10H2,1-3H3,(H,23,24);1-11H,12-13H2,(H,22,23)
InChIKeyBXVSIQBQYQIJKL-UHFFFAOYSA-N
MW1596.47 g/mol
LogP21.63
Rot. Bonds24

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 157496077) has the molecular formula C89H79ClN2O12S6 and a molecular weight of 1596.47 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid
PubChem CID157496077
Molecular FormulaC89H79ClN2O12S6
Molecular Weight1596.47 g/mol
Exact Mass1594.36
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)sc3ccccc23)cc(C)c1Cl.O=C(NS(=O)(=O)C1CC1)c1sc2ccccc2c1CCCOc1cccc2ccccc12.O=C(O)c1sc2ccccc2c1CCCc1cccc2ccccc12.O=C(O)c1sc2ccccc2c1CCc1cccc2ccccc12
InChIInChI=1S/C25H23NO4S2.C22H18O2S.C21H22ClNO4S2.C21H16O2S/c27-25(26-32(28,29)18-14-15-18)24-21(20-10-3-4-13-23(20)31-24)11-6-16-30-22-12-5-8-17-7-1-2-9-19(17)22;23-22(24)21-19(18-12-3-4-14-20(18)25-21)13-6-10-16-9-5-8-15-7-1-2-11-17(15)16;1-13-11-15(12-14(2)19(13)22)27-10-6-8-17-16-7-4-5-9-18(16)28-20(17)21(24)23-29(3,25)26;22-21(23)20-18(17-10-3-4-11-19(17)24-20)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-5,7-10,12-13,18H,6,11,14-16H2,(H,26,27);1-5,7-9,11-12,14H,6,10,13H2,(H,23,24);4-5,7,9,11-12H,6,8,10H2,1-3H3,(H,23,24);1-11H,12-13H2,(H,22,23)
InChIKeyBXVSIQBQYQIJKL-UHFFFAOYSA-N
XLogP21.63
TPSA219.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001596.47
LogP ≤ 521.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
CID 71545994
3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid
CID 90079777
7-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
CID 71545996
N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide
CID 123201233
3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfonylpropanamide;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)-2-methylpropyl]indol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]-N-methylsulfonylpropanamide;3-[6-chloro-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]-N-methylsulfonylpropanamide;N-methylsulfonyl-3-[3-(3-naphthalen-1-yloxypropyl)indol-1-yl]propanamide
CID 159411952
2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]acetic acid;2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]acetic acid;2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]acetic acid;2-[4-chloro-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]acetic acid;2-[6-chloro-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]acetic acid;2-[3-(3-naphthalen-1-yloxypropyl)indol-1-yl]acetic acid
CID 162052478
[4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate
CID 123229973
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
CID 82154141
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide
CID 144593321
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(2-phenoxyethylsulfonyl)-1H-indole-2-carboxamide
CID 90080930
3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
CID 20990772
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide
CID 123256933

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid (CID 157496077) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)sc3ccccc23)cc(C)c1Cl.O=C(NS(=O)(=O)C1CC1)c1sc2ccccc2c1CCCOc1cccc2ccccc12.O=C(O)c1sc2ccccc2c1CCCc1cccc2ccccc12.O=C(O)c1sc2ccccc2c1CCc1cccc2ccccc12.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is BXVSIQBQYQIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S2.C22H18O2S.C21H22ClNO4S2.C21H16O2S/c27-25(26-32(28,29)18-14-15-18)24-21(20-10-3-4-13-23(20)31-24)11-6-16-30-22-12-5-8-17-7-1-2-9-19(17)22;23-22(24)21-19(18-12-3-4-14-20(18)25-21)13-6-10-16-9-5-8-15-7-1-2-11-17(15)16;1-13-11-15(12-14(2)19(13)22)27-10-6-8-17-16-7-4-5-9-18(16)28-20(17)21(24)23-29(3,25)26;22-21(23)20-18(17-10-3-4-11-19(17)24-20)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-5,7-10,12-13,18H,6,11,14-16H2,(H,26,27);1-5,7-9,11-12,14H,6,10,13H2,(H,23,24);4-5,7,9,11-12H,6,8,10H2,1-3H3,(H,23,24);1-11H,12-13H2,(H,22,23).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 1596.47 g/mol, XLogP of 21.63, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 157496077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).