ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate

C24H24BrN3O5S — CID 161311385

IUPACethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2ccc(Oc3ccnc(C(=O)CC)c3)cc2)sc(Br)c1C
InChIInChI=1S/C24H24BrN3O5S/c1-4-19(29)18-12-17(10-11-26-18)33-16-8-6-15(7-9-16)13-27-24(31)28-22-20(23(30)32-5-2)14(3)21(25)34-22/h6-12H,4-5,13H2,1-3H3,(H2,27,28,31)
InChIKeyVIXXLXOMDAUKLS-UHFFFAOYSA-N
MW546.44 g/mol
LogP6.10
Rot. Bonds9

About ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate

ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate (PubChem CID 161311385) has the molecular formula C24H24BrN3O5S and a molecular weight of 546.44 g/mol. Its IUPAC name is ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate
PubChem CID161311385
Molecular FormulaC24H24BrN3O5S
Molecular Weight546.44 g/mol
Exact Mass545.06
IUPAC Nameethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2ccc(Oc3ccnc(C(=O)CC)c3)cc2)sc(Br)c1C
InChIInChI=1S/C24H24BrN3O5S/c1-4-19(29)18-12-17(10-11-26-18)33-16-8-6-15(7-9-16)13-27-24(31)28-22-20(23(30)32-5-2)14(3)21(25)34-22/h6-12H,4-5,13H2,1-3H3,(H2,27,28,31)
InChIKeyVIXXLXOMDAUKLS-UHFFFAOYSA-N
XLogP6.10
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate
CID 160809012
methyl 4-methyl-3-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-2-carboxylate
CID 159354705
ethyl 3-[[4-[(2-carbamoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]benzoate
CID 142886643
ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 10544569
4-[4-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 90044907
ethyl 4-[(2-carbamoyl-4-pyridinyl)oxy]benzoate
CID 65019269
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293271
ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 17061863
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768
1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea
CID 58263513
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8719684
1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388283

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate (CID 161311385) is ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2ccc(Oc3ccnc(C(=O)CC)c3)cc2)sc(Br)c1C.
What is the InChIKey of ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate?
The InChIKey is VIXXLXOMDAUKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O5S/c1-4-19(29)18-12-17(10-11-26-18)33-16-8-6-15(7-9-16)13-27-24(31)28-22-20(23(30)32-5-2)14(3)21(25)34-22/h6-12H,4-5,13H2,1-3H3,(H2,27,28,31).
What are the key properties of ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate?
ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate has a molecular weight of 546.44 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-methyl-2-[[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 161311385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).