3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C91H71Cl2N7O17S7 — CID 167664505

IUPAC3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCc1cc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C#N.Cc1oncc1-c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2cccnn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2nccs2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H20ClNO5S2.C23H18ClNO4S2.C22H17N3O4S.C21H16N2O4S2/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;1-13-8-19(20-6-7-22(24)30-20)17(9-16(13)11-25)12-31(28,29)21-10-15(23(26)27)4-5-18(21)14-2-3-14;23-12-14-3-7-18(20-2-1-9-24-25-20)17(10-14)13-30(28,29)21-11-16(22(26)27)6-8-19(21)15-4-5-15;22-11-13-1-5-18(20-23-7-8-28-20)16(9-13)12-29(26,27)19-10-15(21(24)25)4-6-17(19)14-2-3-14/h4-12,15H,2-3,13H2,1H3,(H,28,29);4-10,14H,2-3,12H2,1H3,(H,26,27);1-3,6-11,15H,4-5,13H2,(H,26,27);1,4-10,14H,2-3,12H2,(H,24,25)
InChIKeySKULROWFXHZCJM-UHFFFAOYSA-N
MW1829.98 g/mol
LogP20.18
Rot. Bonds25

About 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167664505) has the molecular formula C91H71Cl2N7O17S7 and a molecular weight of 1829.98 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167664505
Molecular FormulaC91H71Cl2N7O17S7
Molecular Weight1829.98 g/mol
Exact Mass1827.23
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCc1cc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C#N.Cc1oncc1-c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2cccnn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2nccs2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H20ClNO5S2.C23H18ClNO4S2.C22H17N3O4S.C21H16N2O4S2/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;1-13-8-19(20-6-7-22(24)30-20)17(9-16(13)11-25)12-31(28,29)21-10-15(23(26)27)4-5-18(21)14-2-3-14;23-12-14-3-7-18(20-2-1-9-24-25-20)17(10-14)13-30(28,29)21-11-16(22(26)27)6-8-19(21)15-4-5-15;22-11-13-1-5-18(20-23-7-8-28-20)16(9-13)12-29(26,27)19-10-15(21(24)25)4-6-17(19)14-2-3-14/h4-12,15H,2-3,13H2,1H3,(H,28,29);4-10,14H,2-3,12H2,1H3,(H,26,27);1-3,6-11,15H,4-5,13H2,(H,26,27);1,4-10,14H,2-3,12H2,(H,24,25)
InChIKeySKULROWFXHZCJM-UHFFFAOYSA-N
XLogP20.18
TPSA421.83 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001829.98
LogP ≤ 520.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167664505) is 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is Cc1cc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C#N.Cc1oncc1-c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2cccnn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2nccs2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is SKULROWFXHZCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO5S2.C23H18ClNO4S2.C22H17N3O4S.C21H16N2O4S2/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;1-13-8-19(20-6-7-22(24)30-20)17(9-16(13)11-25)12-31(28,29)21-10-15(23(26)27)4-5-18(21)14-2-3-14;23-12-14-3-7-18(20-2-1-9-24-25-20)17(10-14)13-30(28,29)21-11-16(22(26)27)6-8-19(21)15-4-5-15;22-11-13-1-5-18(20-23-7-8-28-20)16(9-13)12-29(26,27)19-10-15(21(24)25)4-6-17(19)14-2-3-14/h4-12,15H,2-3,13H2,1H3,(H,28,29);4-10,14H,2-3,12H2,1H3,(H,26,27);1-3,6-11,15H,4-5,13H2,(H,26,27);1,4-10,14H,2-3,12H2,(H,24,25).
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 1829.98 g/mol, XLogP of 20.18, 25 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167664505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).