ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate

C20H23N3O5S — CID 4940374

IUPACethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H23N3O5S/c1-3-27-18(25)11-10-17(24)21-20(29)23-22-19(26)13(2)28-16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,26)(H2,21,23,24,29)
InChIKeyDISZKABLSQNRML-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.97
Rot. Bonds7

About ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate

ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate (PubChem CID 4940374) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
PubChem CID4940374
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Nameethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H23N3O5S/c1-3-27-18(25)11-10-17(24)21-20(29)23-22-19(26)13(2)28-16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,26)(H2,21,23,24,29)
InChIKeyDISZKABLSQNRML-UHFFFAOYSA-N
XLogP1.97
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940373
2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 17339019
N-[[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]pentanamide
CID 8757699
N-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 4940325
methyl 4-[2-[(2S)-2-naphthalen-2-yloxypropanoyl]hydrazinyl]-4-oxobutanoate
CID 8757583
propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933687
(2R)-2-naphthalen-2-yloxy-N'-propanoylpropanehydrazide
CID 8757548
3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4957856
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
ethyl 4-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutanoate
CID 9091729

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate (CID 4940374) is ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc2ccccc2c1.
What is the InChIKey of ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
The InChIKey is DISZKABLSQNRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-3-27-18(25)11-10-17(24)21-20(29)23-22-19(26)13(2)28-16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,26)(H2,21,23,24,29).
What are the key properties of ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate has a molecular weight of 417.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4940374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).