ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate

C15H15ClN2O3S — CID 2819250

IUPACethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C(SC)=C(/C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O3S/c1-3-21-13(19)9-18-15(22-2)12(8-17)14(20)10-4-6-11(16)7-5-10/h4-7,18H,3,9H2,1-2H3/b15-12+
InChIKeyOIBABBDASJHPLG-NTCAYCPXSA-N
MW338.82 g/mol
LogP2.77
Rot. Bonds7

About ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate

ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate (PubChem CID 2819250) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate
PubChem CID2819250
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Nameethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C(SC)=C(/C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O3S/c1-3-21-13(19)9-18-15(22-2)12(8-17)14(20)10-4-6-11(16)7-5-10/h4-7,18H,3,9H2,1-2H3/b15-12+
InChIKeyOIBABBDASJHPLG-NTCAYCPXSA-N
XLogP2.77
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile
CID 3607301
ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate
CID 10707509
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
CID 24850816
cyanomethyl 2-[(4-chlorobenzoyl)amino]acetate
CID 4687610
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate (CID 2819250) is ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate is CCOC(=O)CN/C(SC)=C(/C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is OIBABBDASJHPLG-NTCAYCPXSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-3-21-13(19)9-18-15(22-2)12(8-17)14(20)10-4-6-11(16)7-5-10/h4-7,18H,3,9H2,1-2H3/b15-12+.
What are the key properties of ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate?
ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 338.82 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 2819250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).