N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C21H24N2O4S — CID 55745665

IUPACN-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCCNC(=O)COc1ccc(CNC(=O)C2Cc3ccccc3S2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-3-22-20(24)13-27-16-9-8-14(10-17(16)26-2)12-23-21(25)19-11-15-6-4-5-7-18(15)28-19/h4-10,19H,3,11-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQJZMHEKSTLFIKI-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.54
Rot. Bonds8

About N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 55745665) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID55745665
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCCNC(=O)COc1ccc(CNC(=O)C2Cc3ccccc3S2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-3-22-20(24)13-27-16-9-8-14(10-17(16)26-2)12-23-21(25)19-11-15-6-4-5-7-18(15)28-19/h4-10,19H,3,11-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQJZMHEKSTLFIKI-UHFFFAOYSA-N
XLogP2.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-9H-xanthene-9-carboxamide
CID 55781233
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
2-[4-[[[(3R)-3,4-dihydro-2H-chromen-3-yl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 124683552
N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 55745756
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
3-amino-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-phenylpropanamide
CID 119949555
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 86868026
2-[4-[[[(2R)-butan-2-yl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 94458976
2-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 43278862
2-[4-[[[cyclobutyl(phenyl)methyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 119122063
N-ethyl-2-[2-methoxy-4-[[(2-methyl-1-phenylpropyl)amino]methyl]phenoxy]acetamide
CID 86908275
3-amino-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-phenylpropanamide
CID 119712627

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 55745665) is N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is CCNC(=O)COc1ccc(CNC(=O)C2Cc3ccccc3S2)cc1OC.
What is the InChIKey of N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is QJZMHEKSTLFIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-22-20(24)13-27-16-9-8-14(10-17(16)26-2)12-23-21(25)19-11-15-6-4-5-7-18(15)28-19/h4-10,19H,3,11-13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55745665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).