2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

C124H109Cl7F4N12O26S12 — CID 159145184

About 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 159145184) has the molecular formula C124H109Cl7F4N12O26S12 and a molecular weight of 2892.26 g/mol. Its IUPAC name is 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
• PubChem CID: 159145184
• Molecular Formula: C124H109Cl7F4N12O26S12
• Molecular Weight: 2892.26 g/mol
• Exact Mass: 2886.20
• IUPAC Name: 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
• SMILES: CS(=O)(=O)c1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(F)cc1Cl)c1n2CCCC1CC(=O)OO.CS(=O)(=O)c1ccnc2c1c(Sc1ccc3ccccc3c1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1cccc(Cl)c1Cl)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2C=CC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)OO
• InChI: InChI=1S/C24H22N2O4S2.C21H19F3N2O4S2.C20H18Cl2N2O5S2.C20H18Cl2N2O4S2.C20H18ClFN2O5S2.C19H14Cl2N2O4S2/c1-32(29,30)19-10-11-25-24-21(19)23(22-17(14-20(27)28)7-4-12-26(22)24)31-18-9-8-15-5-2-3-6-16(15)13-18;1-32(29,30)15-8-9-25-20-17(15)19(18-12(11-16(27)28)3-2-10-26(18)20)31-14-6-4-13(5-7-14)21(22,23)24;1-31(27,28)20-17-15(6-7-23-20)24-8-2-3-11(9-16(25)29-26)18(24)19(17)30-12-4-5-13(21)14(22)10-12;1-30(27,28)14-7-8-23-20-16(14)19(29-13-6-2-5-12(21)17(13)22)18-11(10-15(25)26)4-3-9-24(18)20;1-31(27,28)15-6-7-23-20-17(15)19(30-14-5-4-12(22)10-13(14)21)18-11(9-16(25)29-26)3-2-8-24(18)20;1-29(26,27)19-16-14(4-6-22-19)23-7-5-10(8-15(24)25)17(23)18(16)28-11-2-3-12(20)13(21)9-11/h2-3,5-6,8-11,13,17H,4,7,12,14H2,1H3,(H,27,28);4-9,12H,2-3,10-11H2,1H3,(H,27,28);4-7,10-11,26H,2-3,8-9H2,1H3;2,5-8,11H,3-4,9-10H2,1H3,(H,25,26);4-7,10-11,26H,2-3,8-9H2,1H3;2-7,9-10H,8H2,1H3,(H,24,25)
• InChIKey: KIPBIACGYPNRAG-UHFFFAOYSA-N
• XLogP: 30.10
• TPSA: 554.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2892.26
LogP ≤ 5	30.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?

The IUPAC name of 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (CID 159145184) is 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

What is the SMILES notation for 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?

The canonical SMILES for 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is CS(=O)(=O)c1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc(F)cc1Cl)c1n2CCCC1CC(=O)OO.CS(=O)(=O)c1ccnc2c1c(Sc1ccc3ccccc3c1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1cccc(Cl)c1Cl)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2C=CC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)OO.

What is the InChIKey of 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?

The InChIKey is KIPBIACGYPNRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S2.C21H19F3N2O4S2.C20H18Cl2N2O5S2.C20H18Cl2N2O4S2.C20H18ClFN2O5S2.C19H14Cl2N2O4S2/c1-32(29,30)19-10-11-25-24-21(19)23(22-17(14-20(27)28)7-4-12-26(22)24)31-18-9-8-15-5-2-3-6-16(15)13-18;1-32(29,30)15-8-9-25-20-17(15)19(18-12(11-16(27)28)3-2-10-26(18)20)31-14-6-4-13(5-7-14)21(22,23)24;1-31(27,28)20-17-15(6-7-23-20)24-8-2-3-11(9-16(25)29-26)18(24)19(17)30-12-4-5-13(21)14(22)10-12;1-30(27,28)14-7-8-23-20-16(14)19(29-13-6-2-5-12(21)17(13)22)18-11(10-15(25)26)4-3-9-24(18)20;1-31(27,28)15-6-7-23-20-17(15)19(30-14-5-4-12(22)10-13(14)21)18-11(9-16(25)29-26)3-2-8-24(18)20;1-29(26,27)19-16-14(4-6-22-19)23-7-5-10(8-15(24)25)17(23)18(16)28-11-2-3-12(20)13(21)9-11/h2-3,5-6,8-11,13,17H,4,7,12,14H2,1H3,(H,27,28);4-9,12H,2-3,10-11H2,1H3,(H,27,28);4-7,10-11,26H,2-3,8-9H2,1H3;2,5-8,11H,3-4,9-10H2,1H3,(H,25,26);4-7,10-11,26H,2-3,8-9H2,1H3;2-7,9-10H,8H2,1H3,(H,24,25).

What are the key properties of 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?

2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 2892.26 g/mol, XLogP of 30.10, 30 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethaneperoxoic acid;2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]ethaneperoxoic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid;2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 159145184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).