3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

C15H13Cl2N3O2S — CID 35527442

IUPAC3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(Cc1nonc1C)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C15H13Cl2N3O2S/c1-3-20(7-11-8(2)18-22-19-11)15(21)14-13(17)10-5-4-9(16)6-12(10)23-14/h4-6H,3,7H2,1-2H3
InChIKeyITHIHJUJLXOVPZ-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.56
Rot. Bonds4

About 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 35527442) has the molecular formula C15H13Cl2N3O2S and a molecular weight of 370.26 g/mol. Its IUPAC name is 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID35527442
Molecular FormulaC15H13Cl2N3O2S
Molecular Weight370.26 g/mol
Exact Mass369.01
IUPAC Name3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(Cc1nonc1C)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C15H13Cl2N3O2S/c1-3-20(7-11-8(2)18-22-19-11)15(21)14-13(17)10-5-4-9(16)6-12(10)23-14/h4-6H,3,7H2,1-2H3
InChIKeyITHIHJUJLXOVPZ-UHFFFAOYSA-N
XLogP4.56
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 35527442) is 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is CCN(Cc1nonc1C)C(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ITHIHJUJLXOVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2S/c1-3-20(7-11-8(2)18-22-19-11)15(21)14-13(17)10-5-4-9(16)6-12(10)23-14/h4-6H,3,7H2,1-2H3.
What are the key properties of 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 370.26 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 35527442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).