[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C26H27N3O5S2 — CID 75459768

IUPAC[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)OCC(=O)N(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H27N3O5S2/c30-24(29(21-9-10-21)22-12-14-36(32,33)18-22)17-34-25(31)11-8-20-16-28(15-19-5-2-1-3-6-19)27-26(20)23-7-4-13-35-23/h1-8,11,13,16,21-22H,9-10,12,14-15,17-18H2/b11-8+
InChIKeyHHNZUUICOWVJCZ-DHZHZOJOSA-N
MW525.65 g/mol
LogP3.39
Rot. Bonds9

About [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 75459768) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID75459768
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Name[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)OCC(=O)N(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H27N3O5S2/c30-24(29(21-9-10-21)22-12-14-36(32,33)18-22)17-34-25(31)11-8-20-16-28(15-19-5-2-1-3-6-19)27-26(20)23-7-4-13-35-23/h1-8,11,13,16,21-22H,9-10,12,14-15,17-18H2/b11-8+
InChIKeyHHNZUUICOWVJCZ-DHZHZOJOSA-N
XLogP3.39
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41144188
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 42983867
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 46606686
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 55418096
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849511
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 9417038
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 75459768) is [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)OCC(=O)N(C1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is HHNZUUICOWVJCZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c30-24(29(21-9-10-21)22-12-14-36(32,33)18-22)17-34-25(31)11-8-20-16-28(15-19-5-2-1-3-6-19)27-26(20)23-7-4-13-35-23/h1-8,11,13,16,21-22H,9-10,12,14-15,17-18H2/b11-8+.
What are the key properties of [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 525.65 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 75459768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).