3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid

C51H53ClFN6O10S2+ — CID 155320117

About 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 155320117) has the molecular formula C51H53ClFN6O10S2+ and a molecular weight of 1028.60 g/mol. Its IUPAC name is 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 155320117
• Molecular Formula: C51H53ClFN6O10S2+
• Molecular Weight: 1028.60 g/mol
• Exact Mass: 1027.29
• IUPAC Name: 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: COC(=O)C(Cc1ccccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(F)c(O)c3)c(-c3ccc(OCCN4CC[N+](C)(CCCS(=O)(=O)O)CC4)c(Cl)c3C)c12
• InChI: InChI=1S/C51H52ClFN6O10S2/c1-32-36(15-17-42(46(32)52)67-26-22-58-20-24-59(2,25-21-58)23-9-27-71(62,63)64)44-45-49(55-31-56-50(45)70-47(44)34-14-16-38(53)39(60)28-34)69-43(51(61)66-4)29-33-10-5-7-12-40(33)68-30-35-18-19-54-48(57-35)37-11-6-8-13-41(37)65-3/h5-8,10-19,28,31,43H,9,20-27,29-30H2,1-4H3,(H-,60,62,63,64)/p+1
• InChIKey: JBGRDQZKGOCEPG-UHFFFAOYSA-O
• XLogP: 8.46
• TPSA: 192.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.60
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid (CID 155320117) is 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid is COC(=O)C(Cc1ccccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(F)c(O)c3)c(-c3ccc(OCCN4CC[N+](C)(CCCS(=O)(=O)O)CC4)c(Cl)c3C)c12.

What is the InChIKey of 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is JBGRDQZKGOCEPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H52ClFN6O10S2/c1-32-36(15-17-42(46(32)52)67-26-22-58-20-24-59(2,25-21-58)23-9-27-71(62,63)64)44-45-49(55-31-56-50(45)70-47(44)34-14-16-38(53)39(60)28-34)69-43(51(61)66-4)29-33-10-5-7-12-40(33)68-30-35-18-19-54-48(57-35)37-11-6-8-13-41(37)65-3/h5-8,10-19,28,31,43H,9,20-27,29-30H2,1-4H3,(H-,60,62,63,64)/p+1.

What are the key properties of 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid?

3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 1028.60 g/mol, XLogP of 8.46, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 155320117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).