4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile

C17H10Cl2N2OS — CID 137404215

IUPAC4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1OCc1ccncc1
InChIInChI=1S/C17H10Cl2N2OS/c18-15-2-1-12(7-16(15)19)14-10-23-17(13(14)8-20)22-9-11-3-5-21-6-4-11/h1-7,10H,9H2
InChIKeyJMMKHJQCMIFPQV-UHFFFAOYSA-N
MW361.25 g/mol
LogP5.57
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile

4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile (PubChem CID 137404215) has the molecular formula C17H10Cl2N2OS and a molecular weight of 361.25 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile
PubChem CID137404215
Molecular FormulaC17H10Cl2N2OS
Molecular Weight361.25 g/mol
Exact Mass359.99
IUPAC Name4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1OCc1ccncc1
InChIInChI=1S/C17H10Cl2N2OS/c18-15-2-1-12(7-16(15)19)14-10-23-17(13(14)8-20)22-9-11-3-5-21-6-4-11/h1-7,10H,9H2
InChIKeyJMMKHJQCMIFPQV-UHFFFAOYSA-N
XLogP5.57
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.25
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile (CID 137404215) is 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile is N#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1OCc1ccncc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile?
The InChIKey is JMMKHJQCMIFPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2OS/c18-15-2-1-12(7-16(15)19)14-10-23-17(13(14)8-20)22-9-11-3-5-21-6-4-11/h1-7,10H,9H2.
What are the key properties of 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile?
4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile has a molecular weight of 361.25 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile is sourced from PubChem (CID 137404215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).