3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide

C12H9Cl2NOS — CID 9079896

IUPAC3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H9Cl2NOS/c13-6-1-4-8-9(5-6)17-11(10(8)14)12(16)15-7-2-3-7/h1,4-5,7H,2-3H2,(H,15,16)
InChIKeyXBUMEOXSWOGGLL-UHFFFAOYSA-N
MW286.18 g/mol
LogP4.10
Rot. Bonds2

About 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide

3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide (PubChem CID 9079896) has the molecular formula C12H9Cl2NOS and a molecular weight of 286.18 g/mol. Its IUPAC name is 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
PubChem CID9079896
Molecular FormulaC12H9Cl2NOS
Molecular Weight286.18 g/mol
Exact Mass284.98
IUPAC Name3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H9Cl2NOS/c13-6-1-4-8-9(5-6)17-11(10(8)14)12(16)15-7-2-3-7/h1,4-5,7H,2-3H2,(H,15,16)
InChIKeyXBUMEOXSWOGGLL-UHFFFAOYSA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide (CID 9079896) is 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide is O=C(NC1CC1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide?
The InChIKey is XBUMEOXSWOGGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NOS/c13-6-1-4-8-9(5-6)17-11(10(8)14)12(16)15-7-2-3-7/h1,4-5,7H,2-3H2,(H,15,16).
What are the key properties of 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide has a molecular weight of 286.18 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-cyclopropyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9079896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).