5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide

C21H16BrN3O3S — CID 55837910

IUPAC5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide
SMILESN#Cc1cccc(COc2cccc(NC(=O)CNC(=O)c3ccc(Br)s3)c2)c1
InChIInChI=1S/C21H16BrN3O3S/c22-19-8-7-18(29-19)21(27)24-12-20(26)25-16-5-2-6-17(10-16)28-13-15-4-1-3-14(9-15)11-23/h1-10H,12-13H2,(H,24,27)(H,25,26)
InChIKeyREPOSLGYFWZXCU-UHFFFAOYSA-N
MW470.35 g/mol
LogP4.33
Rot. Bonds7

About 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55837910) has the molecular formula C21H16BrN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55837910
Molecular FormulaC21H16BrN3O3S
Molecular Weight470.35 g/mol
Exact Mass469.01
IUPAC Name5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide
SMILESN#Cc1cccc(COc2cccc(NC(=O)CNC(=O)c3ccc(Br)s3)c2)c1
InChIInChI=1S/C21H16BrN3O3S/c22-19-8-7-18(29-19)21(27)24-12-20(26)25-16-5-2-6-17(10-16)28-13-15-4-1-3-14(9-15)11-23/h1-10H,12-13H2,(H,24,27)(H,25,26)
InChIKeyREPOSLGYFWZXCU-UHFFFAOYSA-N
XLogP4.33
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenoxy)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39501061
N-(3-acetylphenyl)-2-[3-[(3-cyanophenyl)methoxy]anilino]acetamide
CID 52703472
4-bromo-N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 55689113
4-bromo-2-chloro-N-[3-[(3-cyanophenyl)methoxy]phenyl]benzamide
CID 60512198
N-[3-[(3-cyanophenyl)methoxy]phenyl]-2,4-dimethylbenzamide
CID 39501116
N-[3-[(3-cyanophenyl)methoxy]phenyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010307
N-[3-[(3-cyanophenyl)methoxy]phenyl]pyrazine-2-carboxamide
CID 39501157
N-[2-[3-[(4-fluorophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide
CID 134020922
2-(2-chloro-6-fluorophenyl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39001170
N-[3-[(3-cyanophenyl)methoxy]phenyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 55689140
3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide
CID 39500255
N-[3-[(3-cyanophenyl)methoxy]phenyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907346

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide (CID 55837910) is 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide is N#Cc1cccc(COc2cccc(NC(=O)CNC(=O)c3ccc(Br)s3)c2)c1.
What is the InChIKey of 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is REPOSLGYFWZXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3S/c22-19-8-7-18(29-19)21(27)24-12-20(26)25-16-5-2-6-17(10-16)28-13-15-4-1-3-14(9-15)11-23/h1-10H,12-13H2,(H,24,27)(H,25,26).
What are the key properties of 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 470.35 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[3-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55837910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).