3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide

C18H12ClN3O3S — CID 4121727

IUPAC3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1-c1nnc(NC(=O)c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C18H12ClN3O3S/c1-24-12-8-4-2-6-10(12)17-21-22-18(25-17)20-16(23)15-14(19)11-7-3-5-9-13(11)26-15/h2-9H,1H3,(H,20,22,23)
InChIKeyJIMOHFUTMVFHPM-UHFFFAOYSA-N
MW385.83 g/mol
LogP4.87
Rot. Bonds4

About 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 4121727) has the molecular formula C18H12ClN3O3S and a molecular weight of 385.83 g/mol. Its IUPAC name is 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID4121727
Molecular FormulaC18H12ClN3O3S
Molecular Weight385.83 g/mol
Exact Mass385.03
IUPAC Name3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1-c1nnc(NC(=O)c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C18H12ClN3O3S/c1-24-12-8-4-2-6-10(12)17-21-22-18(25-17)20-16(23)15-14(19)11-7-3-5-9-13(11)26-15/h2-9H,1H3,(H,20,22,23)
InChIKeyJIMOHFUTMVFHPM-UHFFFAOYSA-N
XLogP4.87
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 4121727) is 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide is COc1ccccc1-c1nnc(NC(=O)c2sc3ccccc3c2Cl)o1.
What is the InChIKey of 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is JIMOHFUTMVFHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3S/c1-24-12-8-4-2-6-10(12)17-21-22-18(25-17)20-16(23)15-14(19)11-7-3-5-9-13(11)26-15/h2-9H,1H3,(H,20,22,23).
What are the key properties of 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 385.83 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4121727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).