4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid

C140H95ClF3N17O17S4 — CID 157287016

IUPAC4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.Cc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)s1.Cc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.Cc1ccsc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.Cn1cccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Cl)s1.N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1C(F)(F)F.N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C19H11F3N2O2.C19H14N2O3.C19H14N2O2.C17H13N3O2.2C17H12N2O2S.C16H9ClN2O2S.C16H10N2O2S/c20-19(21,22)17-4-2-1-3-15(17)16-11-24(10-13(16)9-23)14-7-5-12(6-8-14)18(25)26;1-24-18-5-3-2-4-16(18)17-12-21(11-14(17)10-20)15-8-6-13(7-9-15)19(22)23;1-13-4-2-3-5-17(13)18-12-21(11-15(18)10-20)16-8-6-14(7-9-16)19(22)23;1-19-8-2-3-16(19)15-11-20(10-13(15)9-18)14-6-4-12(5-7-14)17(21)22;1-11-2-7-16(22-11)15-10-19(9-13(15)8-18)14-5-3-12(4-6-14)17(20)21;1-11-6-7-22-16(11)15-10-19(9-13(15)8-18)14-4-2-12(3-5-14)17(20)21;17-15-6-5-14(22-15)13-9-19(8-11(13)7-18)12-3-1-10(2-4-12)16(20)21;17-8-12-9-18(10-14(12)15-2-1-7-21-15)13-5-3-11(4-6-13)16(19)20/h1-8,10-11H,(H,25,26);2-9,11-12H,1H3,(H,22,23);2-9,11-12H,1H3,(H,22,23);2-8,10-11H,1H3,(H,21,22);2*2-7,9-10H,1H3,(H,20,21);1-6,8-9H,(H,20,21);1-7,9-10H,(H,19,20)
InChIKeyBAIUUTNYHWPLHT-UHFFFAOYSA-N
MW2508.12 g/mol
LogP31.90
Rot. Bonds25

About 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid

4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid (PubChem CID 157287016) has the molecular formula C140H95ClF3N17O17S4 and a molecular weight of 2508.12 g/mol. Its IUPAC name is 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
PubChem CID157287016
Molecular FormulaC140H95ClF3N17O17S4
Molecular Weight2508.12 g/mol
Exact Mass2505.56
IUPAC Name4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.Cc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)s1.Cc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.Cc1ccsc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.Cn1cccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Cl)s1.N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1C(F)(F)F.N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccs1
InChIInChI=1S/C19H11F3N2O2.C19H14N2O3.C19H14N2O2.C17H13N3O2.2C17H12N2O2S.C16H9ClN2O2S.C16H10N2O2S/c20-19(21,22)17-4-2-1-3-15(17)16-11-24(10-13(16)9-23)14-7-5-12(6-8-14)18(25)26;1-24-18-5-3-2-4-16(18)17-12-21(11-14(17)10-20)15-8-6-13(7-9-15)19(22)23;1-13-4-2-3-5-17(13)18-12-21(11-15(18)10-20)16-8-6-14(7-9-16)19(22)23;1-19-8-2-3-16(19)15-11-20(10-13(15)9-18)14-6-4-12(5-7-14)17(21)22;1-11-2-7-16(22-11)15-10-19(9-13(15)8-18)14-5-3-12(4-6-14)17(20)21;1-11-6-7-22-16(11)15-10-19(9-13(15)8-18)14-4-2-12(3-5-14)17(20)21;17-15-6-5-14(22-15)13-9-19(8-11(13)7-18)12-3-1-10(2-4-12)16(20)21;17-8-12-9-18(10-14(12)15-2-1-7-21-15)13-5-3-11(4-6-13)16(19)20/h1-8,10-11H,(H,25,26);2-9,11-12H,1H3,(H,22,23);2-9,11-12H,1H3,(H,22,23);2-8,10-11H,1H3,(H,21,22);2*2-7,9-10H,1H3,(H,20,21);1-6,8-9H,(H,20,21);1-7,9-10H,(H,19,20)
InChIKeyBAIUUTNYHWPLHT-UHFFFAOYSA-N
XLogP31.90
TPSA542.32 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002508.12
LogP ≤ 531.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Analyze 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid (CID 157287016) is 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid is COc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.Cc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)s1.Cc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.Cc1ccsc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.Cn1cccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Cl)s1.N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1C(F)(F)F.N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccs1.
What is the InChIKey of 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is BAIUUTNYHWPLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O2.C19H14N2O3.C19H14N2O2.C17H13N3O2.2C17H12N2O2S.C16H9ClN2O2S.C16H10N2O2S/c20-19(21,22)17-4-2-1-3-15(17)16-11-24(10-13(16)9-23)14-7-5-12(6-8-14)18(25)26;1-24-18-5-3-2-4-16(18)17-12-21(11-14(17)10-20)15-8-6-13(7-9-15)19(22)23;1-13-4-2-3-5-17(13)18-12-21(11-15(18)10-20)16-8-6-14(7-9-16)19(22)23;1-19-8-2-3-16(19)15-11-20(10-13(15)9-18)14-6-4-12(5-7-14)17(21)22;1-11-2-7-16(22-11)15-10-19(9-13(15)8-18)14-5-3-12(4-6-14)17(20)21;1-11-6-7-22-16(11)15-10-19(9-13(15)8-18)14-4-2-12(3-5-14)17(20)21;17-15-6-5-14(22-15)13-9-19(8-11(13)7-18)12-3-1-10(2-4-12)16(20)21;17-8-12-9-18(10-14(12)15-2-1-7-21-15)13-5-3-11(4-6-13)16(19)20/h1-8,10-11H,(H,25,26);2-9,11-12H,1H3,(H,22,23);2-9,11-12H,1H3,(H,22,23);2-8,10-11H,1H3,(H,21,22);2*2-7,9-10H,1H3,(H,20,21);1-6,8-9H,(H,20,21);1-7,9-10H,(H,19,20).
What are the key properties of 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 2508.12 g/mol, XLogP of 31.90, 25 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 157287016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).