[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C20H19N3O5S2 — CID 6600721

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H19N3O5S2/c24-18(21-14-8-10-30(26,27)13-14)12-28-20(25)16-11-23(15-5-2-1-3-6-15)22-19(16)17-7-4-9-29-17/h1-7,9,11,14H,8,10,12-13H2,(H,21,24)/t14-/m0/s1
InChIKeyQSSNZICBOYFREJ-AWEZNQCLSA-N
MW445.52 g/mol
LogP2.06
Rot. Bonds6

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 6600721) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID6600721
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H19N3O5S2/c24-18(21-14-8-10-30(26,27)13-14)12-28-20(25)16-11-23(15-5-2-1-3-6-15)22-19(16)17-7-4-9-29-17/h1-7,9,11,14H,8,10,12-13H2,(H,21,24)/t14-/m0/s1
InChIKeyQSSNZICBOYFREJ-AWEZNQCLSA-N
XLogP2.06
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55398793
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2580340
[2-(4-acetamidoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530570
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 26006115
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 26006112
2-methoxyethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 27914141
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530567
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530551
cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579298
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42978930
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2997768

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 6600721) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is QSSNZICBOYFREJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c24-18(21-14-8-10-30(26,27)13-14)12-28-20(25)16-11-23(15-5-2-1-3-6-15)22-19(16)17-7-4-9-29-17/h1-7,9,11,14H,8,10,12-13H2,(H,21,24)/t14-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 6600721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).