N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C23H24FN3O2S — CID 55717609

IUPACN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)sc2cccc(F)c12
InChIInChI=1S/C23H24FN3O2S/c1-26(2)11-12-27(14-17-9-7-16(13-25)8-10-17)23(28)22-18(15-29-3)21-19(24)5-4-6-20(21)30-22/h4-10H,11-12,14-15H2,1-3H3
InChIKeyVZLUFMILKCESJT-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.26
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55717609) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55717609
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)sc2cccc(F)c12
InChIInChI=1S/C23H24FN3O2S/c1-26(2)11-12-27(14-17-9-7-16(13-25)8-10-17)23(28)22-18(15-29-3)21-19(24)5-4-6-20(21)30-22/h4-10H,11-12,14-15H2,1-3H3
InChIKeyVZLUFMILKCESJT-UHFFFAOYSA-N
XLogP4.26
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 55717609) is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)sc2cccc(F)c12.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VZLUFMILKCESJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-26(2)11-12-27(14-17-9-7-16(13-25)8-10-17)23(28)22-18(15-29-3)21-19(24)5-4-6-20(21)30-22/h4-10H,11-12,14-15H2,1-3H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55717609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).