5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide

C17H19BrN4O4S — CID 55832847

IUPAC5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(NCC(=O)NNC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C17H19BrN4O4S/c1-10(20-17(25)13-7-8-14(18)27-13)16(24)22-21-15(23)9-19-11-3-5-12(26-2)6-4-11/h3-8,10,19H,9H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)
InChIKeyLROGGGXPCNYDMZ-UHFFFAOYSA-N
MW455.33 g/mol
LogP1.90
Rot. Bonds7

About 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 55832847) has the molecular formula C17H19BrN4O4S and a molecular weight of 455.33 g/mol. Its IUPAC name is 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID55832847
Molecular FormulaC17H19BrN4O4S
Molecular Weight455.33 g/mol
Exact Mass454.03
IUPAC Name5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(NCC(=O)NNC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C17H19BrN4O4S/c1-10(20-17(25)13-7-8-14(18)27-13)16(24)22-21-15(23)9-19-11-3-5-12(26-2)6-4-11/h3-8,10,19H,9H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)
InChIKeyLROGGGXPCNYDMZ-UHFFFAOYSA-N
XLogP1.90
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55832973
N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55350949
1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
CID 25226709
5-bromo-N-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 55833327
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
CID 47337781
3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55350659
5-bromo-N-[1-(4-iodoanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55831882
5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
CID 95778028
5-bromo-N'-(4-methoxybenzoyl)thiophene-2-carbohydrazide
CID 26662523
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 55832847) is 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide is COc1ccc(NCC(=O)NNC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is LROGGGXPCNYDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O4S/c1-10(20-17(25)13-7-8-14(18)27-13)16(24)22-21-15(23)9-19-11-3-5-12(26-2)6-4-11/h3-8,10,19H,9H2,1-2H3,(H,20,25)(H,21,23)(H,22,24).
What are the key properties of 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 455.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55832847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).