3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C18H13ClFN3OS — CID 2104930

IUPAC3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H13ClFN3OS/c19-16-14-5-4-13(20)9-15(14)25-17(16)18(24)23(8-2-6-21)11-12-3-1-7-22-10-12/h1,3-5,7,9-10H,2,8,11H2
InChIKeyXQHUSYUIJQEZAK-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.64
Rot. Bonds5

About 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 2104930) has the molecular formula C18H13ClFN3OS and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID2104930
Molecular FormulaC18H13ClFN3OS
Molecular Weight373.84 g/mol
Exact Mass373.05
IUPAC Name3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H13ClFN3OS/c19-16-14-5-4-13(20)9-15(14)25-17(16)18(24)23(8-2-6-21)11-12-3-1-7-22-10-12/h1,3-5,7,9-10H,2,8,11H2
InChIKeyXQHUSYUIJQEZAK-UHFFFAOYSA-N
XLogP4.64
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 2104930) is 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is N#CCCN(Cc1cccnc1)C(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is XQHUSYUIJQEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3OS/c19-16-14-5-4-13(20)9-15(14)25-17(16)18(24)23(8-2-6-21)11-12-3-1-7-22-10-12/h1,3-5,7,9-10H,2,8,11H2.
What are the key properties of 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2104930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).