ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate

C24H30N6O4S — CID 167773500

IUPACethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate
SMILESC#CCCC1(CCN(C(=O)c2cccs2)C(C(=O)NCCCC)c2cc(C(=O)OCC)n[nH]2)N=N1
InChIInChI=1S/C24H30N6O4S/c1-4-7-11-24(28-29-24)12-14-30(22(32)19-10-9-15-35-19)20(21(31)25-13-8-5-2)17-16-18(27-26-17)23(33)34-6-3/h1,9-10,15-16,20H,5-8,11-14H2,2-3H3,(H,25,31)(H,26,27)
InChIKeyHTFKEQZEJQMRQP-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.71
Rot. Bonds14

About ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate

ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate (PubChem CID 167773500) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate
PubChem CID167773500
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Nameethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate
SMILESC#CCCC1(CCN(C(=O)c2cccs2)C(C(=O)NCCCC)c2cc(C(=O)OCC)n[nH]2)N=N1
InChIInChI=1S/C24H30N6O4S/c1-4-7-11-24(28-29-24)12-14-30(22(32)19-10-9-15-35-19)20(21(31)25-13-8-5-2)17-16-18(27-26-17)23(33)34-6-3/h1,9-10,15-16,20H,5-8,11-14H2,2-3H3,(H,25,31)(H,26,27)
InChIKeyHTFKEQZEJQMRQP-UHFFFAOYSA-N
XLogP3.71
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6R,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677845
5-(1-cyclopentyl-2-pyrrolidinyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-thiophenecarboxamide
CID 45215067
(6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57047484
5-[(2S)-1-cyclopentylpyrrolidin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]thiophene-2-carboxamide
CID 31044711
5-[(2R)-1-cyclopentylpyrrolidin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]thiophene-2-carboxamide
CID 31044715
N-{2-[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide
CID 46990475
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531405
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531506
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55561952
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55563080
5-{[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]carbonyl}thiophene-2-carboxylic acid
CID 74250628

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate (CID 167773500) is ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate is C#CCCC1(CCN(C(=O)c2cccs2)C(C(=O)NCCCC)c2cc(C(=O)OCC)n[nH]2)N=N1.
What is the InChIKey of ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate?
The InChIKey is HTFKEQZEJQMRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-4-7-11-24(28-29-24)12-14-30(22(32)19-10-9-15-35-19)20(21(31)25-13-8-5-2)17-16-18(27-26-17)23(33)34-6-3/h1,9-10,15-16,20H,5-8,11-14H2,2-3H3,(H,25,31)(H,26,27).
What are the key properties of ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate?
ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(butylamino)-1-[2-(3-but-3-ynyldiazirin-3-yl)ethyl-(thiophene-2-carbonyl)amino]-2-oxoethyl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 167773500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).