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

C20H13N3OS2 — CID 137404206

IUPAC4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)csc1OCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C20H13N3OS2/c21-10-17-18(15-4-2-1-3-5-15)12-25-20(17)24-11-14-6-8-16(9-7-14)19-13-26-23-22-19/h1-9,12-13H,11H2
InChIKeyNCWYBPNXOWPEPA-UHFFFAOYSA-N
MW375.48 g/mol
LogP5.38
Rot. Bonds5

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

4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile (PubChem CID 137404206) has the molecular formula C20H13N3OS2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
PubChem CID137404206
Molecular FormulaC20H13N3OS2
Molecular Weight375.48 g/mol
Exact Mass375.05
IUPAC Name4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)csc1OCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C20H13N3OS2/c21-10-17-18(15-4-2-1-3-5-15)12-25-20(17)24-11-14-6-8-16(9-7-14)19-13-26-23-22-19/h1-9,12-13H,11H2
InChIKeyNCWYBPNXOWPEPA-UHFFFAOYSA-N
XLogP5.38
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The IUPAC name of 4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile (CID 137404206) is 4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile.
What is the SMILES notation for 4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The canonical SMILES for 4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile is N#Cc1c(-c2ccccc2)csc1OCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The InChIKey is NCWYBPNXOWPEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3OS2/c21-10-17-18(15-4-2-1-3-5-15)12-25-20(17)24-11-14-6-8-16(9-7-14)19-13-26-23-22-19/h1-9,12-13H,11H2.
What are the key properties of 4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile has a molecular weight of 375.48 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile is sourced from PubChem (CID 137404206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).