3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile

C14H10ClNO2S — CID 113256525

IUPAC3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H10ClNO2S/c1-9-2-3-10(7-16)6-12(9)18-8-11(17)13-4-5-14(15)19-13/h2-6H,8H2,1H3
InChIKeyUHNQRXJHIVNFNS-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.84
Rot. Bonds4

About 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile

3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile (PubChem CID 113256525) has the molecular formula C14H10ClNO2S and a molecular weight of 291.76 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
PubChem CID113256525
Molecular FormulaC14H10ClNO2S
Molecular Weight291.76 g/mol
Exact Mass291.01
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H10ClNO2S/c1-9-2-3-10(7-16)6-12(9)18-8-11(17)13-4-5-14(15)19-13/h2-6H,8H2,1H3
InChIKeyUHNQRXJHIVNFNS-UHFFFAOYSA-N
XLogP3.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760387
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659315
5-chloro-N-(5-cyano-2-methylphenyl)thiophene-2-carboxamide
CID 55037313
2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 107725167
2-(2-tert-butyl-4-methylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 43425728
4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 107659317
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
3-[2-(furan-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659316
2-(5-cyano-2-methylphenoxy)acetohydrazide
CID 107661565
2-(4-bromo-2-chlorophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 60624989
1-(5-chlorothiophen-2-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43411964

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile (CID 113256525) is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile?
The InChIKey is UHNQRXJHIVNFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2S/c1-9-2-3-10(7-16)6-12(9)18-8-11(17)13-4-5-14(15)19-13/h2-6H,8H2,1H3.
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile?
3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile has a molecular weight of 291.76 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile is sourced from PubChem (CID 113256525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).