4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide

C17H19Br2NO4S — CID 59187250

IUPAC4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide
SMILESCOC(COc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br)OC
InChIInChI=1S/C17H19Br2NO4S/c1-22-16(23-2)9-24-14-4-3-11(7-13(14)19)5-6-20-17(21)15-8-12(18)10-25-15/h3-4,7-8,10,16H,5-6,9H2,1-2H3,(H,20,21)
InChIKeyQLUYBXXIDXPYIR-UHFFFAOYSA-N
MW493.22 g/mol
LogP4.24
Rot. Bonds9

About 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide

4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 59187250) has the molecular formula C17H19Br2NO4S and a molecular weight of 493.22 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide
PubChem CID59187250
Molecular FormulaC17H19Br2NO4S
Molecular Weight493.22 g/mol
Exact Mass490.94
IUPAC Name4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide
SMILESCOC(COc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br)OC
InChIInChI=1S/C17H19Br2NO4S/c1-22-16(23-2)9-24-14-4-3-11(7-13(14)19)5-6-20-17(21)15-8-12(18)10-25-15/h3-4,7-8,10,16H,5-6,9H2,1-2H3,(H,20,21)
InChIKeyQLUYBXXIDXPYIR-UHFFFAOYSA-N
XLogP4.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-[3-bromo-4-(2-morpholin-4-ylethoxy)phenyl]ethyl]thiophene-2-carboxamide
CID 45272172
4-bromo-N-[2-[3-bromo-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]ethyl]thiophene-2-carboxamide
CID 44548944
N-[2-(4-methoxyphenyl)ethyl]-4-sulfanylthiophene-2-carboxamide
CID 107020280
methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate
CID 165347629
N-[2-(4-aminophenyl)ethyl]-4-methoxythiophene-2-carboxamide
CID 81117472
3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 115155049
5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 26851346
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 115178909
4-bromo-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]thiophene-2-carboxamide
CID 97427365
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158303
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 123864348

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide (CID 59187250) is 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide is COC(COc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br)OC.
What is the InChIKey of 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is QLUYBXXIDXPYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO4S/c1-22-16(23-2)9-24-14-4-3-11(7-13(14)19)5-6-20-17(21)15-8-12(18)10-25-15/h3-4,7-8,10,16H,5-6,9H2,1-2H3,(H,20,21).
What are the key properties of 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 493.22 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-bromo-4-(2,2-dimethoxyethoxy)phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59187250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).