4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile

C21H13N3O3S2 — CID 137402917

IUPAC4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)csc1OCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C21H13N3O3S2/c22-8-16-17(15-5-6-19-20(7-15)27-12-26-19)10-28-21(16)25-9-13-1-3-14(4-2-13)18-11-29-24-23-18/h1-7,10-11H,9,12H2
InChIKeyPBQUQGSOENUJKR-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.11
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile (PubChem CID 137402917) has the molecular formula C21H13N3O3S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
PubChem CID137402917
Molecular FormulaC21H13N3O3S2
Molecular Weight419.49 g/mol
Exact Mass419.04
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)csc1OCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C21H13N3O3S2/c22-8-16-17(15-5-6-19-20(7-15)27-12-26-19)10-28-21(16)25-9-13-1-3-14(4-2-13)18-11-29-24-23-18/h1-7,10-11H,9,12H2
InChIKeyPBQUQGSOENUJKR-UHFFFAOYSA-N
XLogP5.11
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
CID 137403606
4-Phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
CID 137404206
4-[4-[1-(5-Propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole
CID 167271100

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile (CID 137402917) is 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)csc1OCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The InChIKey is PBQUQGSOENUJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3S2/c22-8-16-17(15-5-6-19-20(7-15)27-12-26-19)10-28-21(16)25-9-13-1-3-14(4-2-13)18-11-29-24-23-18/h1-7,10-11H,9,12H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile has a molecular weight of 419.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile is sourced from PubChem (CID 137402917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).