[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate

C22H26N2O4S — CID 7791906

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC1
InChIInChI=1S/C22H26N2O4S/c1-3-7-14(2)23-18(25)12-28-22(27)19-17(15-8-5-4-6-9-15)13-29-21(19)24-20(26)16-10-11-16/h4-6,8-9,13-14,16H,3,7,10-12H2,1-2H3,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyVDXCCLRUNWNKKD-AWEZNQCLSA-N
MW414.53 g/mol
LogP4.23
Rot. Bonds9

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 7791906) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
PubChem CID7791906
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC1
InChIInChI=1S/C22H26N2O4S/c1-3-7-14(2)23-18(25)12-28-22(27)19-17(15-8-5-4-6-9-15)13-29-21(19)24-20(26)16-10-11-16/h4-6,8-9,13-14,16H,3,7,10-12H2,1-2H3,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyVDXCCLRUNWNKKD-AWEZNQCLSA-N
XLogP4.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791813
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791921
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791916
[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2500299
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514442
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514438
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 30760630
(5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 24577275
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate (CID 7791906) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate is CCC[C@H](C)NC(=O)COC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC1.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is VDXCCLRUNWNKKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-7-14(2)23-18(25)12-28-22(27)19-17(15-8-5-4-6-9-15)13-29-21(19)24-20(26)16-10-11-16/h4-6,8-9,13-14,16H,3,7,10-12H2,1-2H3,(H,23,25)(H,24,26)/t14-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 7791906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).