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

C87H62F9N5O17S8 — CID 167607098

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;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
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1nccs1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(C#N)s1.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.C21H14F3NO5S2.C20H16F3NO4S2/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;1-30-17-6-2-12(20(26)27)9-19(17)32(28,29)11-13-8-14(21(22,23)24)3-5-16(13)18-7-4-15(10-25)31-18;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);2-9H,11H2,1H3,(H,26,27);3-10H,2,11H2,1H3,(H,25,26)
InChIKeyKNKFVHQRFDNQKJ-UHFFFAOYSA-N
MW1876.99 g/mol
LogP20.61
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;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

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 (PubChem CID 167607098) has the molecular formula C87H62F9N5O17S8 and a molecular weight of 1876.99 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;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.

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;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
PubChem CID167607098
Molecular FormulaC87H62F9N5O17S8
Molecular Weight1876.99 g/mol
Exact Mass1875.18
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;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
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1nccs1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(C#N)s1.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.C21H14F3NO5S2.C20H16F3NO4S2/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;1-30-17-6-2-12(20(26)27)9-19(17)32(28,29)11-13-8-14(21(22,23)24)3-5-16(13)18-7-4-15(10-25)31-18;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);2-9H,11H2,1H3,(H,26,27);3-10H,2,11H2,1H3,(H,25,26)
InChIKeyKNKFVHQRFDNQKJ-UHFFFAOYSA-N
XLogP20.61
TPSA403.04 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.99
LogP ≤ 520.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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;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 with MolForge

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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;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?
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;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) 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;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.
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;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?
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;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 is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1nccs1.COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(C#N)s1.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;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?
The InChIKey is KNKFVHQRFDNQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO4S2.C23H16N2O4S2.C21H14F3NO5S2.C20H16F3NO4S2/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;1-30-17-6-2-12(20(26)27)9-19(17)32(28,29)11-13-8-14(21(22,23)24)3-5-16(13)18-7-4-15(10-25)31-18;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);2-9H,11H2,1H3,(H,26,27);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;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?
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 has a molecular weight of 1876.99 g/mol, XLogP of 20.61, 24 rotatable bonds, 4 hydrogen bond donors, and 22 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;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 is sourced from PubChem (CID 167607098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).