N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C22H19ClFN3O2S — CID 24649443

IUPACN-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC(c2ccc(Cl)cc2)c2nccn2C)sc2cccc(F)c12
InChIInChI=1S/C22H19ClFN3O2S/c1-27-11-10-25-21(27)19(13-6-8-14(23)9-7-13)26-22(28)20-15(12-29-2)18-16(24)4-3-5-17(18)30-20/h3-11,19H,12H2,1-2H3,(H,26,28)
InChIKeyGKOOKGQVAWLIHE-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.09
Rot. Bonds6

About N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 24649443) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID24649443
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC NameN-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC(c2ccc(Cl)cc2)c2nccn2C)sc2cccc(F)c12
InChIInChI=1S/C22H19ClFN3O2S/c1-27-11-10-25-21(27)19(13-6-8-14(23)9-7-13)26-22(28)20-15(12-29-2)18-16(24)4-3-5-17(18)30-20/h3-11,19H,12H2,1-2H3,(H,26,28)
InChIKeyGKOOKGQVAWLIHE-UHFFFAOYSA-N
XLogP5.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 24649443) is N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NC(c2ccc(Cl)cc2)c2nccn2C)sc2cccc(F)c12.
What is the InChIKey of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is GKOOKGQVAWLIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S/c1-27-11-10-25-21(27)19(13-6-8-14(23)9-7-13)26-22(28)20-15(12-29-2)18-16(24)4-3-5-17(18)30-20/h3-11,19H,12H2,1-2H3,(H,26,28).
What are the key properties of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 443.93 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24649443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).