4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide

C23H23FN2O3S — CID 55714715

IUPAC4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cccc(C)c2C(=O)N2CCCC2)sc2cccc(F)c12
InChIInChI=1S/C23H23FN2O3S/c1-14-7-5-9-17(19(14)23(28)26-11-3-4-12-26)25-22(27)21-15(13-29-2)20-16(24)8-6-10-18(20)30-21/h5-10H,3-4,11-13H2,1-2H3,(H,25,27)
InChIKeyIWDRGCVBEFFCQR-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.98
Rot. Bonds5

About 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55714715) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55714715
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cccc(C)c2C(=O)N2CCCC2)sc2cccc(F)c12
InChIInChI=1S/C23H23FN2O3S/c1-14-7-5-9-17(19(14)23(28)26-11-3-4-12-26)25-22(27)21-15(13-29-2)20-16(24)8-6-10-18(20)30-21/h5-10H,3-4,11-13H2,1-2H3,(H,25,27)
InChIKeyIWDRGCVBEFFCQR-UHFFFAOYSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (CID 55714715) is 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2cccc(C)c2C(=O)N2CCCC2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IWDRGCVBEFFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c1-14-7-5-9-17(19(14)23(28)26-11-3-4-12-26)25-22(27)21-15(13-29-2)20-16(24)8-6-10-18(20)30-21/h5-10H,3-4,11-13H2,1-2H3,(H,25,27).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55714715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).