[2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate

C17H17NO4S — CID 75535939

IUPAC[2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/SCc1ccco1)NCc1ccccc1
InChIInChI=1S/C17H17NO4S/c19-16(18-11-14-5-2-1-3-6-14)12-22-17(20)8-10-23-13-15-7-4-9-21-15/h1-10H,11-13H2,(H,18,19)/b10-8+
InChIKeyNOBMVAIULVZTSQ-CSKARUKUSA-N
MW331.39 g/mol
LogP2.89
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate

[2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate (PubChem CID 75535939) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
PubChem CID75535939
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/SCc1ccco1)NCc1ccccc1
InChIInChI=1S/C17H17NO4S/c19-16(18-11-14-5-2-1-3-6-14)12-22-17(20)8-10-23-13-15-7-4-9-21-15/h1-10H,11-13H2,(H,18,19)/b10-8+
InChIKeyNOBMVAIULVZTSQ-CSKARUKUSA-N
XLogP2.89
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2380128
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5146395
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882158
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3439565
N-benzyl-2-(furan-2-ylmethylamino)acetamide
CID 43084380
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(5-iodofuran-2-yl)prop-2-enoate
CID 5196155
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7627154
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3984156
[2-(benzylamino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578938
(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001072
N-benzyl-2-[2-(benzylamino)-2-oxoethoxy]acetamide
CID 2322352
[2-(benzylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2500126

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate (CID 75535939) is [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate is O=C(COC(=O)/C=C/SCc1ccco1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
The InChIKey is NOBMVAIULVZTSQ-CSKARUKUSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-16(18-11-14-5-2-1-3-6-14)12-22-17(20)8-10-23-13-15-7-4-9-21-15/h1-10H,11-13H2,(H,18,19)/b10-8+.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
[2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate has a molecular weight of 331.39 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate is sourced from PubChem (CID 75535939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).