5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C18H21BrN2O4S — CID 55842887

IUPAC5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCCOc1ccc(CNC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1OC
InChIInChI=1S/C18H21BrN2O4S/c1-4-25-13-6-5-12(9-14(13)24-3)10-20-17(22)11(2)21-18(23)15-7-8-16(19)26-15/h5-9,11H,4,10H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyAGGCEHQDNUMVAG-UHFFFAOYSA-N
MW441.35 g/mol
LogP3.35
Rot. Bonds8

About 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 55842887) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID55842887
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC Name5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCCOc1ccc(CNC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1OC
InChIInChI=1S/C18H21BrN2O4S/c1-4-25-13-6-5-12(9-14(13)24-3)10-20-17(22)11(2)21-18(23)15-7-8-16(19)26-15/h5-9,11H,4,10H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyAGGCEHQDNUMVAG-UHFFFAOYSA-N
XLogP3.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55833295
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CID 94456240
5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55821565
5-bromo-N'-(3-ethoxy-4-methoxybenzoyl)thiophene-2-carbohydrazide
CID 31728509
5-bromo-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 55708262
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 75494674
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
2-chloro-N-[1-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 55381424
5-bromo-N-[1-[3-(2-methylpropoxy)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55865383
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
(2S)-2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 119714660

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 55842887) is 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CCOc1ccc(CNC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1OC.
What is the InChIKey of 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is AGGCEHQDNUMVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-4-25-13-6-5-12(9-14(13)24-3)10-20-17(22)11(2)21-18(23)15-7-8-16(19)26-15/h5-9,11H,4,10H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 441.35 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55842887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).