2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C19H16N4OS3 — CID 127027848

IUPAC2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2cc3ccccc3s2)o1
InChIInChI=1S/C19H16N4OS3/c25-19(21-12-13-4-3-8-20-11-13)26-9-7-17-22-23-18(24-17)16-10-14-5-1-2-6-15(14)27-16/h1-6,8,10-11H,7,9,12H2,(H,21,25)
InChIKeyNPYJKDZOAZYQRT-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.70
Rot. Bonds6

About 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127027848) has the molecular formula C19H16N4OS3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127027848
Molecular FormulaC19H16N4OS3
Molecular Weight412.57 g/mol
Exact Mass412.05
IUPAC Name2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2cc3ccccc3s2)o1
InChIInChI=1S/C19H16N4OS3/c25-19(21-12-13-4-3-8-20-11-13)26-9-7-17-22-23-18(24-17)16-10-14-5-1-2-6-15(14)27-16/h1-6,8,10-11H,7,9,12H2,(H,21,25)
InChIKeyNPYJKDZOAZYQRT-UHFFFAOYSA-N
XLogP4.70
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127027848) is 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCCc1nnc(-c2cc3ccccc3s2)o1.
What is the InChIKey of 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is NPYJKDZOAZYQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS3/c25-19(21-12-13-4-3-8-20-11-13)26-9-7-17-22-23-18(24-17)16-10-14-5-1-2-6-15(14)27-16/h1-6,8,10-11H,7,9,12H2,(H,21,25).
What are the key properties of 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 412.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127027848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).