2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

C31H36N6O8S2 — CID 70207602

About 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (PubChem CID 70207602) has the molecular formula C31H36N6O8S2 and a molecular weight of 684.80 g/mol. Its IUPAC name is 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• PubChem CID: 70207602
• Molecular Formula: C31H36N6O8S2
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.20
• IUPAC Name: 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)s2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
• InChI: InChI=1S/C31H36N6O8S2/c1-31(2,3)23-12-13-25(46-23)47(39,40)36-27-26(45-22-10-6-5-9-21(22)41-4)28(35-29(34-27)37-15-17-42-18-16-37)43-19-20-44-30(38)33-24-11-7-8-14-32-24/h5-14H,15-20H2,1-4H3,(H,32,33,38)(H,34,35,36)
• InChIKey: WDOXQMJYGPHFLH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 163.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	5.30
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-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The IUPAC name of 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (CID 70207602) is 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

What is the SMILES notation for 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The canonical SMILES for 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)s2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1.

What is the InChIKey of 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The InChIKey is WDOXQMJYGPHFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O8S2/c1-31(2,3)23-12-13-25(46-23)47(39,40)36-27-26(45-22-10-6-5-9-21(22)41-4)28(35-29(34-27)37-15-17-42-18-16-37)43-19-20-44-30(38)33-24-11-7-8-14-32-24/h5-14H,15-20H2,1-4H3,(H,32,33,38)(H,34,35,36).

What are the key properties of 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate has a molecular weight of 684.80 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 70207602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).