2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate

C28H27ClN4O10S2 — CID 54339229

About 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate

2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate (PubChem CID 54339229) has the molecular formula C28H27ClN4O10S2 and a molecular weight of 679.13 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate
• PubChem CID: 54339229
• Molecular Formula: C28H27ClN4O10S2
• Molecular Weight: 679.13 g/mol
• Exact Mass: 678.09
• IUPAC Name: 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate
• SMILES: COCCc1nc(NS(=O)(=O)c2ccc3c(c2)OCO3)c(Oc2cc(OC)ccc2Cl)c(OCCOC(=O)Nc2ccsc2)n1
• InChI: InChI=1S/C28H27ClN4O10S2/c1-37-9-7-24-31-26(33-45(35,36)19-4-6-21-23(14-19)42-16-41-21)25(43-22-13-18(38-2)3-5-20(22)29)27(32-24)39-10-11-40-28(34)30-17-8-12-44-15-17/h3-6,8,12-15H,7,9-11,16H2,1-2H3,(H,30,34)(H,31,32,33)
• InChIKey: TXSYDBBQWVNEAH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 165.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.13
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate?

The IUPAC name of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate (CID 54339229) is 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate.

What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate?

The canonical SMILES for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate is COCCc1nc(NS(=O)(=O)c2ccc3c(c2)OCO3)c(Oc2cc(OC)ccc2Cl)c(OCCOC(=O)Nc2ccsc2)n1.

What is the InChIKey of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate?

The InChIKey is TXSYDBBQWVNEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O10S2/c1-37-9-7-24-31-26(33-45(35,36)19-4-6-21-23(14-19)42-16-41-21)25(43-22-13-18(38-2)3-5-20(22)29)27(32-24)39-10-11-40-28(34)30-17-8-12-44-15-17/h3-6,8,12-15H,7,9-11,16H2,1-2H3,(H,30,34)(H,31,32,33).

What are the key properties of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate?

2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate has a molecular weight of 679.13 g/mol, XLogP of 5.34, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-(2-methoxyethyl)pyrimidin-4-yl]oxyethyl N-thiophen-3-ylcarbamate is sourced from PubChem (CID 54339229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).