[(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C21H23NO4S — CID 42976494

IUPAC[(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C21H23NO4S/c1-25-15-13-22-20(23)16-27-19-12-6-5-11-18(19)21(24)26-14-7-10-17-8-3-2-4-9-17/h2-12H,13-16H2,1H3,(H,22,23)/b10-7+
InChIKeyWVGVVHIGKAMSIF-JXMROGBWSA-N
MW385.49 g/mol
LogP3.41
Rot. Bonds10

About [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

[(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42976494) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42976494
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C21H23NO4S/c1-25-15-13-22-20(23)16-27-19-12-6-5-11-18(19)21(24)26-14-7-10-17-8-3-2-4-9-17/h2-12H,13-16H2,1H3,(H,22,23)/b10-7+
InChIKeyWVGVVHIGKAMSIF-JXMROGBWSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
N-(2-amino-2-methylpropyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119627706
2-(2-oxopyrrolidin-1-yl)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55345813
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(1-phenylethyl)benzamide
CID 55334460
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 71914780
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590255
(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605629
[2-(3-acetylanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308717
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 43032786
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605607

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 42976494) is [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is WVGVVHIGKAMSIF-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-25-15-13-22-20(23)16-27-19-12-6-5-11-18(19)21(24)26-14-7-10-17-8-3-2-4-9-17/h2-12H,13-16H2,1H3,(H,22,23)/b10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
[(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 385.49 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42976494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).