2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile

C14H9ClINO2S — CID 79693963

IUPAC2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)C(=O)c1csc(I)c1
InChIInChI=1S/C14H9ClINO2S/c1-19-12-3-2-9(15)5-10(12)11(6-17)14(18)8-4-13(16)20-7-8/h2-5,7,11H,1H3
InChIKeyJNILRMVLDYIOEQ-UHFFFAOYSA-N
MW417.66 g/mol
LogP4.50
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile

2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile (PubChem CID 79693963) has the molecular formula C14H9ClINO2S and a molecular weight of 417.66 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
PubChem CID79693963
Molecular FormulaC14H9ClINO2S
Molecular Weight417.66 g/mol
Exact Mass416.91
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)C(=O)c1csc(I)c1
InChIInChI=1S/C14H9ClINO2S/c1-19-12-3-2-9(15)5-10(12)11(6-17)14(18)8-4-13(16)20-7-8/h2-5,7,11H,1H3
InChIKeyJNILRMVLDYIOEQ-UHFFFAOYSA-N
XLogP4.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.66
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334300
3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 107962458
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334299
3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 79978510
2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477472
2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile
CID 79095982
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid
CID 68686694
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
2-(2-methoxyphenyl)-3-(4-methoxythiophen-2-yl)-3-oxopropanenitrile
CID 81122331
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile (CID 79693963) is 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile is COc1ccc(Cl)cc1C(C#N)C(=O)c1csc(I)c1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile?
The InChIKey is JNILRMVLDYIOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClINO2S/c1-19-12-3-2-9(15)5-10(12)11(6-17)14(18)8-4-13(16)20-7-8/h2-5,7,11H,1H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile?
2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile has a molecular weight of 417.66 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 79693963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).