2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile

C14H12Cl2N2OS — CID 67857236

IUPAC2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile
SMILESCCC(C#N)(COc1scc(Cl)c1Cl)c1cccnc1
InChIInChI=1S/C14H12Cl2N2OS/c1-2-14(8-17,10-4-3-5-18-6-10)9-19-13-12(16)11(15)7-20-13/h3-7H,2,9H2,1H3
InChIKeyUGRBDINOUBVQOJ-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.70
Rot. Bonds5

About 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile

2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile (PubChem CID 67857236) has the molecular formula C14H12Cl2N2OS and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile.

Molecular Properties

Compound Name2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile
PubChem CID67857236
Molecular FormulaC14H12Cl2N2OS
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile
SMILESCCC(C#N)(COc1scc(Cl)c1Cl)c1cccnc1
InChIInChI=1S/C14H12Cl2N2OS/c1-2-14(8-17,10-4-3-5-18-6-10)9-19-13-12(16)11(15)7-20-13/h3-7H,2,9H2,1H3
InChIKeyUGRBDINOUBVQOJ-UHFFFAOYSA-N
XLogP4.70
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile?
The IUPAC name of 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile (CID 67857236) is 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile.
What is the SMILES notation for 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile?
The canonical SMILES for 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile is CCC(C#N)(COc1scc(Cl)c1Cl)c1cccnc1.
What is the InChIKey of 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile?
The InChIKey is UGRBDINOUBVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2OS/c1-2-14(8-17,10-4-3-5-18-6-10)9-19-13-12(16)11(15)7-20-13/h3-7H,2,9H2,1H3.
What are the key properties of 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile?
2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile has a molecular weight of 327.24 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorothiophen-2-yl)oxymethyl]-2-pyridin-3-ylbutanenitrile is sourced from PubChem (CID 67857236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).