[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

C24H23N3O6S — CID 16514450

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIInChI=1S/C24H23N3O6S/c1-15(2)11-19(28)26-22-21(18(14-34-22)16-7-4-3-5-8-16)23(30)33-13-20(29)27-24(31)25-12-17-9-6-10-32-17/h3-11,14H,12-13H2,1-2H3,(H,26,28)(H2,25,27,29,31)
InChIKeyZAWZBKAKNBCIGB-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.10
Rot. Bonds8

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 16514450) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
PubChem CID16514450
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIInChI=1S/C24H23N3O6S/c1-15(2)11-19(28)26-22-21(18(14-34-22)16-7-4-3-5-8-16)23(30)33-13-20(29)27-24(31)25-12-17-9-6-10-32-17/h3-11,14H,12-13H2,1-2H3,(H,26,28)(H2,25,27,29,31)
InChIKeyZAWZBKAKNBCIGB-UHFFFAOYSA-N
XLogP4.10
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514438
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514473
[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2500299
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514462
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532309
2-phenoxyethyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 7363915
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 15978081
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488908
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 7949805
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
ethyl 2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 1251184

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (CID 16514450) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is ZAWZBKAKNBCIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-15(2)11-19(28)26-22-21(18(14-34-22)16-7-4-3-5-8-16)23(30)33-13-20(29)27-24(31)25-12-17-9-6-10-32-17/h3-11,14H,12-13H2,1-2H3,(H,26,28)(H2,25,27,29,31).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 16514450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).