4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile

C22H15N3O3S2 — CID 137403606

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C22H15N3O3S2/c23-10-17-18(16-5-6-20-21(9-16)27-8-7-26-20)12-29-22(17)28-11-14-1-3-15(4-2-14)19-13-30-25-24-19/h1-6,9,12-13H,7-8,11H2
InChIKeyMOVYGZKLONQMTQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.16
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile (PubChem CID 137403606) has the molecular formula C22H15N3O3S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
PubChem CID137403606
Molecular FormulaC22H15N3O3S2
Molecular Weight433.51 g/mol
Exact Mass433.06
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C22H15N3O3S2/c23-10-17-18(16-5-6-20-21(9-16)27-8-7-26-20)12-29-22(17)28-11-14-1-3-15(4-2-14)19-13-30-25-24-19/h1-6,9,12-13H,7-8,11H2
InChIKeyMOVYGZKLONQMTQ-UHFFFAOYSA-N
XLogP5.16
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-Benzodioxol-5-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
CID 137402917
4-Phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
CID 137404206

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile (CID 137403606) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
The InChIKey is MOVYGZKLONQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S2/c23-10-17-18(16-5-6-20-21(9-16)27-8-7-26-20)12-29-22(17)28-11-14-1-3-15(4-2-14)19-13-30-25-24-19/h1-6,9,12-13H,7-8,11H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile has a molecular weight of 433.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile is sourced from PubChem (CID 137403606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).