N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C18H18FN3O2S — CID 17460367

IUPACN-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(N(C)C)nc2)sc2cccc(F)c12
InChIInChI=1S/C18H18FN3O2S/c1-22(2)15-8-7-11(9-20-15)21-18(23)17-12(10-24-3)16-13(19)5-4-6-14(16)25-17/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyJHVKQHOHVJGLGA-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.90
Rot. Bonds5

About N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 17460367) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID17460367
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC NameN-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(N(C)C)nc2)sc2cccc(F)c12
InChIInChI=1S/C18H18FN3O2S/c1-22(2)15-8-7-11(9-20-15)21-18(23)17-12(10-24-3)16-13(19)5-4-6-14(16)25-17/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyJHVKQHOHVJGLGA-UHFFFAOYSA-N
XLogP3.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 17460367) is N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2ccc(N(C)C)nc2)sc2cccc(F)c12.
What is the InChIKey of N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JHVKQHOHVJGLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-22(2)15-8-7-11(9-20-15)21-18(23)17-12(10-24-3)16-13(19)5-4-6-14(16)25-17/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17460367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).