5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C18H19BrClN3O3S — CID 55946496

IUPAC5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H19BrClN3O3S/c1-11(22-18(26)14-8-9-15(19)27-14)17(25)21-10-2-3-16(24)23-13-6-4-12(20)5-7-13/h4-9,11H,2-3,10H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyVFTUJEKNICVLRD-UHFFFAOYSA-N
MW472.79 g/mol
LogP3.82
Rot. Bonds8

About 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 55946496) has the molecular formula C18H19BrClN3O3S and a molecular weight of 472.79 g/mol. Its IUPAC name is 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID55946496
Molecular FormulaC18H19BrClN3O3S
Molecular Weight472.79 g/mol
Exact Mass471.00
IUPAC Name5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H19BrClN3O3S/c1-11(22-18(26)14-8-9-15(19)27-14)17(25)21-10-2-3-16(24)23-13-6-4-12(20)5-7-13/h4-9,11H,2-3,10H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyVFTUJEKNICVLRD-UHFFFAOYSA-N
XLogP3.82
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.79
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
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CID 55865383
5-bromo-N-[1-(4-iodoanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55831882
N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide
CID 94825681
5-bromo-N-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 55833327
5-bromo-N-[1-[2-(methylamino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120827801
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
N-(4-chlorophenyl)-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide;hydroiodide
CID 111124604
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide
CID 119408578
N-[4-(4-chloroanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 34753669
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55833038

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 55946496) is 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1ccc(Br)s1)C(=O)NCCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is VFTUJEKNICVLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O3S/c1-11(22-18(26)14-8-9-15(19)27-14)17(25)21-10-2-3-16(24)23-13-6-4-12(20)5-7-13/h4-9,11H,2-3,10H2,1H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 472.79 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55946496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).