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

C21H22N2O4S — CID 2500299

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C21H22N2O4S/c1-13(2)10-17(24)23-20-19(16(12-28-20)14-6-4-3-5-7-14)21(26)27-11-18(25)22-15-8-9-15/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyICEHBFJGHDUMDN-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.76
Rot. Bonds7

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

[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 2500299) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
PubChem CID2500299
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C21H22N2O4S/c1-13(2)10-17(24)23-20-19(16(12-28-20)14-6-4-3-5-7-14)21(26)27-11-18(25)22-15-8-9-15/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyICEHBFJGHDUMDN-UHFFFAOYSA-N
XLogP3.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 15978081
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514473
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514470
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514461
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514438
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514442
[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-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791906
(5-acetyl-2-methoxyphenyl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2468724
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791921
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (CID 2500299) is [2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is ICEHBFJGHDUMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13(2)10-17(24)23-20-19(16(12-28-20)14-6-4-3-5-7-14)21(26)27-11-18(25)22-15-8-9-15/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2500299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).