N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide

C15H13BrN2O2S — CID 61394479

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
SMILESCN(Cc1csc(Br)c1)C(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H13BrN2O2S/c1-18(8-12-6-14(16)21-10-12)15(19)9-20-13-4-2-11(7-17)3-5-13/h2-6,10H,8-9H2,1H3
InChIKeyKQRVYTVAHQSQIC-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.42
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide

N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide (PubChem CID 61394479) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
PubChem CID61394479
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
SMILESCN(Cc1csc(Br)c1)C(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H13BrN2O2S/c1-18(8-12-6-14(16)21-10-12)15(19)9-20-13-4-2-11(7-17)3-5-13/h2-6,10H,8-9H2,1H3
InChIKeyKQRVYTVAHQSQIC-UHFFFAOYSA-N
XLogP3.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-4-cyano-N-methylbenzamide
CID 47389178
2-(4-cyanophenoxy)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 7535470
N-[(4-cyanophenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 39858491
2-(4-cyanophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 47402694
2-[4-(4-cyanophenyl)phenoxy]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78759927
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 9107496
2-(4-cyanophenoxy)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 8864519
2-[(5-bromothiophen-3-yl)methyl-methylamino]-N-(4-cyanophenyl)acetamide
CID 60977090
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
2-(4-cyanophenoxy)-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 2527758
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide
CID 8005575

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide (CID 61394479) is N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide is CN(Cc1csc(Br)c1)C(=O)COc1ccc(C#N)cc1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide?
The InChIKey is KQRVYTVAHQSQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-18(8-12-6-14(16)21-10-12)15(19)9-20-13-4-2-11(7-17)3-5-13/h2-6,10H,8-9H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide?
N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide has a molecular weight of 365.25 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide is sourced from PubChem (CID 61394479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).