ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate

C16H20N2O2S — CID 101423249

IUPACethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate
SMILESCCOC(=O)/C(C(=S)NCc1ccccc1)=C1/CCCN1
InChIInChI=1S/C16H20N2O2S/c1-2-20-16(19)14(13-9-6-10-17-13)15(21)18-11-12-7-4-3-5-8-12/h3-5,7-8,17H,2,6,9-11H2,1H3,(H,18,21)/b14-13-
InChIKeyDXTQTMDJUNXQDA-YPKPFQOOSA-N
MW304.41 g/mol
LogP2.30
Rot. Bonds5

About ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate

ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate (PubChem CID 101423249) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate.

Molecular Properties

Compound Nameethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate
PubChem CID101423249
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Nameethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate
SMILESCCOC(=O)/C(C(=S)NCc1ccccc1)=C1/CCCN1
InChIInChI=1S/C16H20N2O2S/c1-2-20-16(19)14(13-9-6-10-17-13)15(21)18-11-12-7-4-3-5-8-12/h3-5,7-8,17H,2,6,9-11H2,1H3,(H,18,21)/b14-13-
InChIKeyDXTQTMDJUNXQDA-YPKPFQOOSA-N
XLogP2.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-5-phenyl-2-pyrrolidin-2-ylidenepentanoate
CID 15105249
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ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
CID 86009834
(Z)-4-(benzylamino)-4-ethoxybut-3-en-2-one
CID 101098623
ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
CID 979831
N-benzylcyclopentanecarboxamide
CID 835634

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate?
The IUPAC name of ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate (CID 101423249) is ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate.
What is the SMILES notation for ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate?
The canonical SMILES for ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate is CCOC(=O)/C(C(=S)NCc1ccccc1)=C1/CCCN1.
What is the InChIKey of ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate?
The InChIKey is DXTQTMDJUNXQDA-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-20-16(19)14(13-9-6-10-17-13)15(21)18-11-12-7-4-3-5-8-12/h3-5,7-8,17H,2,6,9-11H2,1H3,(H,18,21)/b14-13-.
What are the key properties of ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate?
ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate has a molecular weight of 304.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-(benzylamino)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanoate is sourced from PubChem (CID 101423249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).