5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide

C17H18BrN3O5S — CID 55821565

IUPAC5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)s2)cc1OC
InChIInChI=1S/C17H18BrN3O5S/c1-3-26-11-5-4-10(8-12(11)25-2)16(23)21-20-15(22)9-19-17(24)13-6-7-14(18)27-13/h4-8H,3,9H2,1-2H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyTXNGFFUKMCBNPZ-UHFFFAOYSA-N
MW456.32 g/mol
LogP2.11
Rot. Bonds7

About 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55821565) has the molecular formula C17H18BrN3O5S and a molecular weight of 456.32 g/mol. Its IUPAC name is 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55821565
Molecular FormulaC17H18BrN3O5S
Molecular Weight456.32 g/mol
Exact Mass455.02
IUPAC Name5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)s2)cc1OC
InChIInChI=1S/C17H18BrN3O5S/c1-3-26-11-5-4-10(8-12(11)25-2)16(23)21-20-15(22)9-19-17(24)13-6-7-14(18)27-13/h4-8H,3,9H2,1-2H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyTXNGFFUKMCBNPZ-UHFFFAOYSA-N
XLogP2.11
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N'-(3-ethoxy-4-methoxybenzoyl)thiophene-2-carbohydrazide
CID 31728509
5-bromo-N-[2-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55835199
5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 26851346
N'-[2-(2-bromo-4,5-diethoxyphenyl)acetyl]-3,4-dimethoxybenzohydrazide
CID 35934164
5-bromo-N-[2-(ethoxyamino)-2-oxoethyl]thiophene-2-carboxamide
CID 47266709
5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55842887
5-bromo-N'-(4-methoxy-3-nitrobenzoyl)thiophene-2-carbohydrazide
CID 31728771
3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 785401
4-bromo-N-[2-(4-ethoxy-3-methoxyanilino)-2-oxoethyl]benzamide
CID 9102895
N'-[2-(5-chloro-2-methoxyphenyl)acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 9090512
4-ethoxy-3-methoxy-N'-[2-(2-methylphenyl)acetyl]benzohydrazide
CID 30860668
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide (CID 55821565) is 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide is CCOc1ccc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)s2)cc1OC.
What is the InChIKey of 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is TXNGFFUKMCBNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O5S/c1-3-26-11-5-4-10(8-12(11)25-2)16(23)21-20-15(22)9-19-17(24)13-6-7-14(18)27-13/h4-8H,3,9H2,1-2H3,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 456.32 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55821565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).