N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C22H24FNO3S — CID 18269502

IUPACN-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCCOc1ccc(NC(=O)c2sc3cccc(F)c3c2C)cc1OCCC
InChIInChI=1S/C22H24FNO3S/c1-4-11-26-17-10-9-15(13-18(17)27-12-5-2)24-22(25)21-14(3)20-16(23)7-6-8-19(20)28-21/h6-10,13H,4-5,11-12H2,1-3H3,(H,24,25)
InChIKeyMALBZQHKJXGXGI-UHFFFAOYSA-N
MW401.50 g/mol
LogP6.18
Rot. Bonds8

About N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 18269502) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID18269502
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC NameN-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCCOc1ccc(NC(=O)c2sc3cccc(F)c3c2C)cc1OCCC
InChIInChI=1S/C22H24FNO3S/c1-4-11-26-17-10-9-15(13-18(17)27-12-5-2)24-22(25)21-14(3)20-16(23)7-6-8-19(20)28-21/h6-10,13H,4-5,11-12H2,1-3H3,(H,24,25)
InChIKeyMALBZQHKJXGXGI-UHFFFAOYSA-N
XLogP6.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[3-[(2-methoxyacetyl)amino]phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55567162
N-(3,4-dimethoxyphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667583
N-[3-(diethylsulfamoyl)-4-methylphenyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 18230489
4-fluoro-3-methyl-N-[4-(3-methylphenoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 7603352
4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide
CID 55902863
N-(3,4-dipropoxyphenyl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55811490
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
4-fluoro-N-(2-methoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8776982
4-fluoro-3-methyl-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 26817295
N-(3,4-diethoxyphenyl)-2,6-difluorobenzamide
CID 26212684
N-(3,4-dipropoxyphenyl)-3,5-dimethylbenzamide
CID 7924147

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 18269502) is N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is CCCOc1ccc(NC(=O)c2sc3cccc(F)c3c2C)cc1OCCC.
What is the InChIKey of N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is MALBZQHKJXGXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-4-11-26-17-10-9-15(13-18(17)27-12-5-2)24-22(25)21-14(3)20-16(23)7-6-8-19(20)28-21/h6-10,13H,4-5,11-12H2,1-3H3,(H,24,25).
What are the key properties of N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18269502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).