2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide

C19H19BrN2O3S — CID 138007857

IUPAC2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide
SMILESN#Cc1ccc(OCC(=O)NC(c2cccs2)C2(CO)CCC2)cc1Br
InChIInChI=1S/C19H19BrN2O3S/c20-15-9-14(5-4-13(15)10-21)25-11-17(24)22-18(16-3-1-8-26-16)19(12-23)6-2-7-19/h1,3-5,8-9,18,23H,2,6-7,11-12H2,(H,22,24)
InChIKeyDZGAHKPNASQFQN-UHFFFAOYSA-N
MW435.34 g/mol
LogP3.78
Rot. Bonds7

About 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide

2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide (PubChem CID 138007857) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide
PubChem CID138007857
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC Name2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide
SMILESN#Cc1ccc(OCC(=O)NC(c2cccs2)C2(CO)CCC2)cc1Br
InChIInChI=1S/C19H19BrN2O3S/c20-15-9-14(5-4-13(15)10-21)25-11-17(24)22-18(16-3-1-8-26-16)19(12-23)6-2-7-19/h1,3-5,8-9,18,23H,2,6-7,11-12H2,(H,22,24)
InChIKeyDZGAHKPNASQFQN-UHFFFAOYSA-N
XLogP3.78
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide (CID 138007857) is 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide is N#Cc1ccc(OCC(=O)NC(c2cccs2)C2(CO)CCC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide?
The InChIKey is DZGAHKPNASQFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c20-15-9-14(5-4-13(15)10-21)25-11-17(24)22-18(16-3-1-8-26-16)19(12-23)6-2-7-19/h1,3-5,8-9,18,23H,2,6-7,11-12H2,(H,22,24).
What are the key properties of 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide?
2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide has a molecular weight of 435.34 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyanophenoxy)-N-[[1-(hydroxymethyl)cyclobutyl]-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 138007857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).