5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide

C17H19BrN4O4S — CID 55832973

IUPAC5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCOc1ccc(NCC(=O)NNC(=O)CN(C)C(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C17H19BrN4O4S/c1-22(17(25)13-7-8-14(18)27-13)10-16(24)21-20-15(23)9-19-11-3-5-12(26-2)6-4-11/h3-8,19H,9-10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyZSAMYONZNWVSJN-UHFFFAOYSA-N
MW455.33 g/mol
LogP1.85
Rot. Bonds7

About 5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide

5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide (PubChem CID 55832973) has the molecular formula C17H19BrN4O4S and a molecular weight of 455.33 g/mol. Its IUPAC name is 5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
PubChem CID55832973
Molecular FormulaC17H19BrN4O4S
Molecular Weight455.33 g/mol
Exact Mass454.03
IUPAC Name5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCOc1ccc(NCC(=O)NNC(=O)CN(C)C(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C17H19BrN4O4S/c1-22(17(25)13-7-8-14(18)27-13)10-16(24)21-20-15(23)9-19-11-3-5-12(26-2)6-4-11/h3-8,19H,9-10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyZSAMYONZNWVSJN-UHFFFAOYSA-N
XLogP1.85
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 51.85
H-Bond Donors ≤ 53
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-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55832847
5-bromo-N-[2-(4-tert-butylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55822167
5-acetyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 9089320
5-bromo-N-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 119501024
5-bromo-N-[2-(5-bromo-2-methoxyanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55905137
5-bromo-N-methyl-N-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]thiophene-2-carboxamide
CID 47278626
1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
CID 25226709
N'-[2-(4-bromophenyl)sulfanylacetyl]-2-(4-methoxyanilino)acetohydrazide
CID 55350905
N-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 119640733
5-bromo-N-[2-[[6-(3,4-dimethylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55882059
5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55917672
5-bromo-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 27794621

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide (CID 55832973) is 5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide is COc1ccc(NCC(=O)NNC(=O)CN(C)C(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is ZSAMYONZNWVSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O4S/c1-22(17(25)13-7-8-14(18)27-13)10-16(24)21-20-15(23)9-19-11-3-5-12(26-2)6-4-11/h3-8,19H,9-10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 455.33 g/mol, XLogP of 1.85, 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-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 55832973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).