4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile

C20H11Cl2N3OS2 — CID 137402897

IUPAC4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1OCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C20H11Cl2N3OS2/c21-17-6-5-14(7-18(17)22)16-10-27-20(15(16)8-23)26-9-12-1-3-13(4-2-12)19-11-28-25-24-19/h1-7,10-11H,9H2
InChIKeyRNOCLHFCUNMGML-UHFFFAOYSA-N
MW444.37 g/mol
LogP6.69
Rot. Bonds5

About 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile

4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile (PubChem CID 137402897) has the molecular formula C20H11Cl2N3OS2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
PubChem CID137402897
Molecular FormulaC20H11Cl2N3OS2
Molecular Weight444.37 g/mol
Exact Mass442.97
IUPAC Name4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1OCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C20H11Cl2N3OS2/c21-17-6-5-14(7-18(17)22)16-10-27-20(15(16)8-23)26-9-12-1-3-13(4-2-12)19-11-28-25-24-19/h1-7,10-11H,9H2
InChIKeyRNOCLHFCUNMGML-UHFFFAOYSA-N
XLogP6.69
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
CID 137404206

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile (CID 137402897) is 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile is N#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1OCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The InChIKey is RNOCLHFCUNMGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3OS2/c21-17-6-5-14(7-18(17)22)16-10-27-20(15(16)8-23)26-9-12-1-3-13(4-2-12)19-11-28-25-24-19/h1-7,10-11H,9H2.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile has a molecular weight of 444.37 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile is sourced from PubChem (CID 137402897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).