5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione

C14H14N2O3S2 — CID 139771249

IUPAC5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc2sc(-c3n[nH]c(=S)o3)c(OC(C)C)c2c1
InChIInChI=1S/C14H14N2O3S2/c1-7(2)18-11-9-6-8(17-3)4-5-10(9)21-12(11)13-15-16-14(20)19-13/h4-7H,1-3H3,(H,16,20)
InChIKeyCVRGHYRQUQEFHZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.41
Rot. Bonds4

About 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione

5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139771249) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID139771249
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc2sc(-c3n[nH]c(=S)o3)c(OC(C)C)c2c1
InChIInChI=1S/C14H14N2O3S2/c1-7(2)18-11-9-6-8(17-3)4-5-10(9)21-12(11)13-15-16-14(20)19-13/h4-7H,1-3H3,(H,16,20)
InChIKeyCVRGHYRQUQEFHZ-UHFFFAOYSA-N
XLogP4.41
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 139771249) is 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione is COc1ccc2sc(-c3n[nH]c(=S)o3)c(OC(C)C)c2c1.
What is the InChIKey of 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CVRGHYRQUQEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-7(2)18-11-9-6-8(17-3)4-5-10(9)21-12(11)13-15-16-14(20)19-13/h4-7H,1-3H3,(H,16,20).
What are the key properties of 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 322.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139771249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).