4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide

C21H21F2NO4S — CID 154981015

IUPAC4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide
SMILESCCOc1cc2sc(C(F)(F)CCC(=O)NOc3ccccc3)cc2cc1OC
InChIInChI=1S/C21H21F2NO4S/c1-3-27-17-13-18-14(11-16(17)26-2)12-19(29-18)21(22,23)10-9-20(25)24-28-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,24,25)
InChIKeyDNRMIMTVJLOBOO-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.29
Rot. Bonds9

About 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide

4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide (PubChem CID 154981015) has the molecular formula C21H21F2NO4S and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide.

Molecular Properties

Compound Name4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide
PubChem CID154981015
Molecular FormulaC21H21F2NO4S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide
SMILESCCOc1cc2sc(C(F)(F)CCC(=O)NOc3ccccc3)cc2cc1OC
InChIInChI=1S/C21H21F2NO4S/c1-3-27-17-13-18-14(11-16(17)26-2)12-19(29-18)21(22,23)10-9-20(25)24-28-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,24,25)
InChIKeyDNRMIMTVJLOBOO-UHFFFAOYSA-N
XLogP5.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
CID 154980972
4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928839
N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide
CID 164708072
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide
CID 166928569
ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
CID 67872799
4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928612
(2-methoxyphenyl) 3-ethoxynaphthalene-2-carboxylate
CID 24505759
2-amino-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-phenylpropanamide;hydrochloride
CID 120592099
3-ethoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-phenylthiophene-2-carboxamide
CID 55792504
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 86263942
4-ethoxy-3-methoxy-N-(2-phenoxyphenyl)benzamide
CID 24583790
2,2,2-trifluoroethyl N-(4-ethoxy-3-methoxyphenyl)carbamate
CID 65173487

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide?
The IUPAC name of 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide (CID 154981015) is 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide.
What is the SMILES notation for 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide?
The canonical SMILES for 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide is CCOc1cc2sc(C(F)(F)CCC(=O)NOc3ccccc3)cc2cc1OC.
What is the InChIKey of 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide?
The InChIKey is DNRMIMTVJLOBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4S/c1-3-27-17-13-18-14(11-16(17)26-2)12-19(29-18)21(22,23)10-9-20(25)24-28-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,24,25).
What are the key properties of 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide?
4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide has a molecular weight of 421.47 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide is sourced from PubChem (CID 154981015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).