1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride

C91H83Cl3F6N8O19S3 — CID 159968096

About 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride

1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride (PubChem CID 159968096) has the molecular formula C91H83Cl3F6N8O19S3 and a molecular weight of 1909.25 g/mol. Its IUPAC name is 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride.

Molecular Properties

• Compound Name: 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride
• PubChem CID: 159968096
• Molecular Formula: C91H83Cl3F6N8O19S3
• Molecular Weight: 1909.25 g/mol
• Exact Mass: 1906.39
• IUPAC Name: 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride
• SMILES: C1CCOC1.Cn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.Nc1ccc(F)cc1.O=C(O)C1(C(=O)Cc2ccc(F)cc2)CC1.O=C(O)C1(C(=O)Cc2ccc(F)cc2)CC1.O=C(O)C1(C(=O)Cl)CC1.O=C(O)C1(C(=O)O)CC1.O=S(Cl)Cl
• InChI: InChI=1S/C30H23F2N3O3S.C17H13FN4OS.2C12H11FO3.C6H6FN.C5H5ClO3.C5H6O4.C4H8O.Cl2OS/c1-35-16-23(34-17-35)26-15-22-29(39-26)25(8-11-33-22)38-24-7-4-19(12-21(24)32)14-28(37)30(9-10-30)27(36)13-18-2-5-20(31)6-3-18;1-22-8-13(21-9-22)16-7-12-17(24-16)15(4-5-20-12)23-14-3-2-10(19)6-11(14)18;2*13-9-3-1-8(2-4-9)7-10(14)12(5-6-12)11(15)16;7-5-1-3-6(8)4-2-5;2*6-3(7)5(1-2-5)4(8)9;1-2-4-5-3-1;1-4(2)3/h2-8,11-12,15-17H,9-10,13-14H2,1H3;2-9H,19H2,1H3;2*1-4H,5-7H2,(H,15,16);1-4H,8H2;1-2H2,(H,8,9);1-2H2,(H,6,7)(H,8,9);1-4H2
• InChIKey: OEESAXILYTUYGW-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 430.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.25
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride?

The IUPAC name of 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride (CID 159968096) is 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride.

What is the SMILES notation for 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride?

The canonical SMILES for 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride is C1CCOC1.Cn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.Nc1ccc(F)cc1.O=C(O)C1(C(=O)Cc2ccc(F)cc2)CC1.O=C(O)C1(C(=O)Cc2ccc(F)cc2)CC1.O=C(O)C1(C(=O)Cl)CC1.O=C(O)C1(C(=O)O)CC1.O=S(Cl)Cl.

What is the InChIKey of 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride?

The InChIKey is OEESAXILYTUYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N3O3S.C17H13FN4OS.2C12H11FO3.C6H6FN.C5H5ClO3.C5H6O4.C4H8O.Cl2OS/c1-35-16-23(34-17-35)26-15-22-29(39-26)25(8-11-33-22)38-24-7-4-19(12-21(24)32)14-28(37)30(9-10-30)27(36)13-18-2-5-20(31)6-3-18;1-22-8-13(21-9-22)16-7-12-17(24-16)15(4-5-20-12)23-14-3-2-10(19)6-11(14)18;2*13-9-3-1-8(2-4-9)7-10(14)12(5-6-12)11(15)16;7-5-1-3-6(8)4-2-5;2*6-3(7)5(1-2-5)4(8)9;1-2-4-5-3-1;1-4(2)3/h2-8,11-12,15-17H,9-10,13-14H2,1H3;2-9H,19H2,1H3;2*1-4H,5-7H2,(H,15,16);1-4H,8H2;1-2H2,(H,8,9);1-2H2,(H,6,7)(H,8,9);1-4H2;.

What are the key properties of 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride?

1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride has a molecular weight of 1909.25 g/mol, XLogP of 18.09, 24 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-carbonochloridoylcyclopropane-1-carboxylic acid;cyclopropane-1,1-dicarboxylic acid;4-fluoroaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;bis(1-[2-(4-fluorophenyl)acetyl]cyclopropane-1-carboxylic acid);oxolane;thionyl dichloride is sourced from PubChem (CID 159968096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).