N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide

C11H16BrN3O3S — CID 77007089

IUPACN-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCN(CCC(N)=NO)C(=O)c1sccc1Br
InChIInChI=1S/C11H16BrN3O3S/c1-18-6-5-15(4-2-9(13)14-17)11(16)10-8(12)3-7-19-10/h3,7,17H,2,4-6H2,1H3,(H2,13,14)
InChIKeyAEEPPLFKNWNTGD-UHFFFAOYSA-N
MW350.24 g/mol
LogP1.74
Rot. Bonds7

About N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide (PubChem CID 77007089) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide
PubChem CID77007089
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCN(CCC(N)=NO)C(=O)c1sccc1Br
InChIInChI=1S/C11H16BrN3O3S/c1-18-6-5-15(4-2-9(13)14-17)11(16)10-8(12)3-7-19-10/h3,7,17H,2,4-6H2,1H3,(H2,13,14)
InChIKeyAEEPPLFKNWNTGD-UHFFFAOYSA-N
XLogP1.74
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 80640935
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide
CID 107992488
3-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 60775997
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-3-methoxythiophene-2-carboxamide
CID 81124193
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-2,6-dimethylpyridine-3-carboxamide
CID 76993951
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide
CID 106502796
3-bromo-N-(2-methoxyethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 82951468
3-bromo-N,N-dipropylthiophene-2-carboxamide
CID 55028228
3-bromo-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 61244876
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-(2-methoxyethyl)propanamide
CID 55219793
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802159
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 76994049

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide (CID 77007089) is N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide is COCCN(CCC(N)=NO)C(=O)c1sccc1Br.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide?
The InChIKey is AEEPPLFKNWNTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-18-6-5-15(4-2-9(13)14-17)11(16)10-8(12)3-7-19-10/h3,7,17H,2,4-6H2,1H3,(H2,13,14).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide has a molecular weight of 350.24 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 77007089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).