3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C86H64F9N5O16S8 — CID 167587492

IUPAC3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cncs1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1nccs1.N#Cc1ccc(-c2ccc(C#N)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2ccc(C(F)(F)F)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1
InChIInChI=1S/C23H16F3NO4S2.C23H16N2O4S2.2C20H16F3NO4S2/c24-23(25,26)16-4-7-18(20-8-5-17(11-27)32-20)15(9-16)12-33(30,31)21-10-14(22(28)29)3-6-19(21)13-1-2-13;24-11-14-1-6-19(21-8-5-18(12-25)30-21)17(9-14)13-31(28,29)22-10-16(23(26)27)4-7-20(22)15-2-3-15;1-2-12-3-4-13(19(25)26)8-18(12)30(27,28)10-14-7-15(20(21,22)23)5-6-16(14)17-9-24-11-29-17;1-2-12-3-4-13(19(25)26)10-17(12)30(27,28)11-14-9-15(20(21,22)23)5-6-16(14)18-24-7-8-29-18/h3-10,13H,1-2,12H2,(H,28,29);1,4-10,15H,2-3,13H2,(H,26,27);3-9,11H,2,10H2,1H3,(H,25,26);3-10H,2,11H2,1H3,(H,25,26)
InChIKeyHZJOSYCAXJFSFU-UHFFFAOYSA-N
MW1850.99 g/mol
LogP20.69
Rot. Bonds24

About 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167587492) has the molecular formula C86H64F9N5O16S8 and a molecular weight of 1850.99 g/mol. Its IUPAC name is 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167587492
Molecular FormulaC86H64F9N5O16S8
Molecular Weight1850.99 g/mol
Exact Mass1849.20
IUPAC Name3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cncs1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1nccs1.N#Cc1ccc(-c2ccc(C#N)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2ccc(C(F)(F)F)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1
InChIInChI=1S/C23H16F3NO4S2.C23H16N2O4S2.2C20H16F3NO4S2/c24-23(25,26)16-4-7-18(20-8-5-17(11-27)32-20)15(9-16)12-33(30,31)21-10-14(22(28)29)3-6-19(21)13-1-2-13;24-11-14-1-6-19(21-8-5-18(12-25)30-21)17(9-14)13-31(28,29)22-10-16(23(26)27)4-7-20(22)15-2-3-15;1-2-12-3-4-13(19(25)26)8-18(12)30(27,28)10-14-7-15(20(21,22)23)5-6-16(14)17-9-24-11-29-17;1-2-12-3-4-13(19(25)26)10-17(12)30(27,28)11-14-9-15(20(21,22)23)5-6-16(14)18-24-7-8-29-18/h3-10,13H,1-2,12H2,(H,28,29);1,4-10,15H,2-3,13H2,(H,26,27);3-9,11H,2,10H2,1H3,(H,25,26);3-10H,2,11H2,1H3,(H,25,26)
InChIKeyHZJOSYCAXJFSFU-UHFFFAOYSA-N
XLogP20.69
TPSA382.91 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.99
LogP ≤ 520.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167538202
4-Cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[(5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
CID 167601333
3-[[5-Cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167607098
3-[[4-Chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(4-chloro-5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167633646
3-[[5-Cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167636045
3-[(5-Cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167662499
3-[[5-Cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167538183
3-[[5-Cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167576010
3-[[2-(5-Chlorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(5-methylthiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167593692
3-[(5-Cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[(5-methylsulfonyl-2-pyrrol-1-ylphenyl)methylsulfonyl]benzoic acid
CID 167595519
4-Cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167605006
3-[[5-Cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid
CID 167613314

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167587492) is 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cncs1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1nccs1.N#Cc1ccc(-c2ccc(C#N)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2ccc(C(F)(F)F)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1.
What is the InChIKey of 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is HZJOSYCAXJFSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO4S2.C23H16N2O4S2.2C20H16F3NO4S2/c24-23(25,26)16-4-7-18(20-8-5-17(11-27)32-20)15(9-16)12-33(30,31)21-10-14(22(28)29)3-6-19(21)13-1-2-13;24-11-14-1-6-19(21-8-5-18(12-25)30-21)17(9-14)13-31(28,29)22-10-16(23(26)27)4-7-20(22)15-2-3-15;1-2-12-3-4-13(19(25)26)8-18(12)30(27,28)10-14-7-15(20(21,22)23)5-6-16(14)17-9-24-11-29-17;1-2-12-3-4-13(19(25)26)10-17(12)30(27,28)11-14-9-15(20(21,22)23)5-6-16(14)18-24-7-8-29-18/h3-10,13H,1-2,12H2,(H,28,29);1,4-10,15H,2-3,13H2,(H,26,27);3-9,11H,2,10H2,1H3,(H,25,26);3-10H,2,11H2,1H3,(H,25,26).
What are the key properties of 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1850.99 g/mol, XLogP of 20.69, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167587492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).