[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

C22H24N2O6S2 — CID 15978081

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H24N2O6S2/c1-14(2)10-18(25)24-21-20(17(12-31-21)15-6-4-3-5-7-15)22(27)30-11-19(26)23-16-8-9-32(28,29)13-16/h3-7,10,12,16H,8-9,11,13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZRYGVSNPTXENOY-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.78
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 15978081) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
PubChem CID15978081
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H24N2O6S2/c1-14(2)10-18(25)24-21-20(17(12-31-21)15-6-4-3-5-7-15)22(27)30-11-19(26)23-16-8-9-32(28,29)13-16/h3-7,10,12,16H,8-9,11,13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZRYGVSNPTXENOY-UHFFFAOYSA-N
XLogP2.78
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2500299
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514473
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514461
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514470
2-phenoxyethyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 7363915
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514462
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514450
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759697
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4241090
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 4833072
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2471558
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502142

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (CID 15978081) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is ZRYGVSNPTXENOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-14(2)10-18(25)24-21-20(17(12-31-21)15-6-4-3-5-7-15)22(27)30-11-19(26)23-16-8-9-32(28,29)13-16/h3-7,10,12,16H,8-9,11,13H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 15978081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).