(Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate

C25H31NO7S — CID 144553122

IUPAC(Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate
SMILESC/C=C\C.CCOC(=O)CNC(C)=O.CSC(=O)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C15H12O4S.C6H11NO3.C4H8/c1-20-15(18)11-7-3-5-9-13(11)19-14(17)10-6-2-4-8-12(10)16;1-3-10-6(9)4-7-5(2)8;1-3-4-2/h2-9,16H,1H3;3-4H2,1-2H3,(H,7,8);3-4H,1-2H3/b;;4-3-
InChIKeyXAAPKTBEWHQNHG-PWIAZYAQSA-N
MW489.59 g/mol
LogP4.38
Rot. Bonds6

About (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate

(Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate (PubChem CID 144553122) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate
PubChem CID144553122
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name(Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate
SMILESC/C=C\C.CCOC(=O)CNC(C)=O.CSC(=O)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C15H12O4S.C6H11NO3.C4H8/c1-20-15(18)11-7-3-5-9-13(11)19-14(17)10-6-2-4-8-12(10)16;1-3-10-6(9)4-7-5(2)8;1-3-4-2/h2-9,16H,1H3;3-4H2,1-2H3,(H,7,8);3-4H,1-2H3/b;;4-3-
InChIKeyXAAPKTBEWHQNHG-PWIAZYAQSA-N
XLogP4.38
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate
CID 144553180
cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate
CID 144552936
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
N,N-diethylethanamine;(2-methoxycarbonylphenyl) 2-hydroxybenzoate
CID 69490317
(2-butoxycarbonylphenyl) 2-hydroxybenzoate
CID 59687397
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
bis(2-carbamoylphenyl) propanedioate;but-2-ene
CID 162215150
[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
[2-(2-hydroxyethoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 59101861
ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate
CID 134923099
(2-ethoxy-2-oxoethyl) 2-acetamidoacetate
CID 4227127

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate?
The IUPAC name of (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate (CID 144553122) is (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate.
What is the SMILES notation for (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate?
The canonical SMILES for (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate is C/C=C\C.CCOC(=O)CNC(C)=O.CSC(=O)c1ccccc1OC(=O)c1ccccc1O.
What is the InChIKey of (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate?
The InChIKey is XAAPKTBEWHQNHG-PWIAZYAQSA-N. The full InChI is InChI=1S/C15H12O4S.C6H11NO3.C4H8/c1-20-15(18)11-7-3-5-9-13(11)19-14(17)10-6-2-4-8-12(10)16;1-3-10-6(9)4-7-5(2)8;1-3-4-2/h2-9,16H,1H3;3-4H2,1-2H3,(H,7,8);3-4H,1-2H3/b;;4-3-.
What are the key properties of (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate?
(Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate has a molecular weight of 489.59 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate is sourced from PubChem (CID 144553122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).