3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile

C13H10ClNO2S — CID 103566952

IUPAC3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2ccc(Cl)s2)c1
InChIInChI=1S/C13H10ClNO2S/c1-16-10-4-9(7-15)5-11(6-10)17-8-12-2-3-13(14)18-12/h2-6H,8H2,1H3
InChIKeyXBHCZECXNPDNHK-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.86
Rot. Bonds4

About 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile

3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile (PubChem CID 103566952) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile
PubChem CID103566952
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2ccc(Cl)s2)c1
InChIInChI=1S/C13H10ClNO2S/c1-16-10-4-9(7-15)5-11(6-10)17-8-12-2-3-13(14)18-12/h2-6H,8H2,1H3
InChIKeyXBHCZECXNPDNHK-UHFFFAOYSA-N
XLogP3.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 103566249
3-[(5-chlorothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567558
3-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566909
1-[5-[(3,5-dimethoxyphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107558294
3-[(4-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566820
3-[(6-chloro-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103566677
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
3-methoxy-5-[(5-methylfuran-2-yl)methoxy]benzonitrile
CID 103567082
3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile
CID 103566676
methyl 4-[(5-chlorothiophen-2-yl)methoxy]benzoate
CID 55372452
3-methoxy-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzonitrile
CID 103566924
[2-[(5-chlorothiophen-2-yl)methoxy]-5-methoxyphenyl]methanamine
CID 60878324

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile (CID 103566952) is 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OCc2ccc(Cl)s2)c1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile?
The InChIKey is XBHCZECXNPDNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c1-16-10-4-9(7-15)5-11(6-10)17-8-12-2-3-13(14)18-12/h2-6H,8H2,1H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile?
3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile has a molecular weight of 279.75 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103566952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).