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

C22H21FN2O4S — CID 55749165

IUPAC4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)sc2cccc(F)c12
InChIInChI=1S/C22H21FN2O4S/c1-28-13-16-19-17(23)6-3-7-18(19)30-20(16)21(26)24-15-5-2-4-14(12-15)22(27)25-8-10-29-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,24,26)
InChIKeyLNVGQMIVBDKCIR-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.91
Rot. Bonds5

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

4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55749165) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55749165
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)sc2cccc(F)c12
InChIInChI=1S/C22H21FN2O4S/c1-28-13-16-19-17(23)6-3-7-18(19)30-20(16)21(26)24-15-5-2-4-14(12-15)22(27)25-8-10-29-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,24,26)
InChIKeyLNVGQMIVBDKCIR-UHFFFAOYSA-N
XLogP3.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55533243
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
N-(3,4-dimethoxyphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667583
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
4-methoxy-2-(methoxymethyl)-5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 55869198
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
4-fluoro-3-(methoxymethyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 17443904
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55889767
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1-benzothiophene-2-carboxamide
CID 134025251

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (CID 55749165) is 4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LNVGQMIVBDKCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-28-13-16-19-17(23)6-3-7-18(19)30-20(16)21(26)24-15-5-2-4-14(12-15)22(27)25-8-10-29-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,24,26).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55749165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).