5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C18H21BrN2O4S — CID 55833295

IUPAC5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1OC
InChIInChI=1S/C18H21BrN2O4S/c1-11(21-18(23)15-6-7-16(19)26-15)17(22)20-9-8-12-4-5-13(24-2)14(10-12)25-3/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyMEJKNKCRTHHVDH-UHFFFAOYSA-N
MW441.35 g/mol
LogP3.01
Rot. Bonds8

About 5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 55833295) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is 5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID55833295
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC Name5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1OC
InChIInChI=1S/C18H21BrN2O4S/c1-11(21-18(23)15-6-7-16(19)26-15)17(22)20-9-8-12-4-5-13(24-2)14(10-12)25-3/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyMEJKNKCRTHHVDH-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55842887
2-chloro-N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 9269951
5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 26851346
5-bromo-N-[1-[3-(2-methylpropoxy)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55865383
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-propylpropanamide
CID 43087369
2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26007101
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 162388053
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 55833295) is 5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is COc1ccc(CCNC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1OC.
What is the InChIKey of 5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is MEJKNKCRTHHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-11(21-18(23)15-6-7-16(19)26-15)17(22)20-9-8-12-4-5-13(24-2)14(10-12)25-3/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of 5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 441.35 g/mol, XLogP of 3.01, 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-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55833295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).