butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C26H30N4O4S2 — CID 67132972

IUPACbutyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cnc3cccnc32)c1
InChIInChI=1S/C26H30N4O4S2/c1-4-5-12-34-26(31)29-36(32,33)25-22(15-21(35-25)13-18(2)3)20-9-6-8-19(14-20)16-30-17-28-23-10-7-11-27-24(23)30/h6-11,14-15,17-18H,4-5,12-13,16H2,1-3H3,(H,29,31)
InChIKeyCDFBTYJPFDKVCJ-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.62
Rot. Bonds10

About butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 67132972) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID67132972
Molecular FormulaC26H30N4O4S2
Molecular Weight526.68 g/mol
Exact Mass526.17
IUPAC Namebutyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cnc3cccnc32)c1
InChIInChI=1S/C26H30N4O4S2/c1-4-5-12-34-26(31)29-36(32,33)25-22(15-21(35-25)13-18(2)3)20-9-6-8-19(14-20)16-30-17-28-23-10-7-11-27-24(23)30/h6-11,14-15,17-18H,4-5,12-13,16H2,1-3H3,(H,29,31)
InChIKeyCDFBTYJPFDKVCJ-UHFFFAOYSA-N
XLogP5.62
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 67132972) is butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cnc3cccnc32)c1.
What is the InChIKey of butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is CDFBTYJPFDKVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-4-5-12-34-26(31)29-36(32,33)25-22(15-21(35-25)13-18(2)3)20-9-6-8-19(14-20)16-30-17-28-23-10-7-11-27-24(23)30/h6-11,14-15,17-18H,4-5,12-13,16H2,1-3H3,(H,29,31).
What are the key properties of butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 526.68 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 67132972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).