ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate

C17H20N2O4S — CID 165341233

IUPACethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate
SMILESCCOC(=O)C(C(=S)NC(=O)C=Cc1ccc(OC)cc1)=C(C)N
InChIInChI=1S/C17H20N2O4S/c1-4-23-17(21)15(11(2)18)16(24)19-14(20)10-7-12-5-8-13(22-3)9-6-12/h5-10H,4,18H2,1-3H3,(H,19,20,24)
InChIKeyGYMJCSMYGVCTHY-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.95
Rot. Bonds6

About ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate

ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate (PubChem CID 165341233) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate
PubChem CID165341233
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate
SMILESCCOC(=O)C(C(=S)NC(=O)C=Cc1ccc(OC)cc1)=C(C)N
InChIInChI=1S/C17H20N2O4S/c1-4-23-17(21)15(11(2)18)16(24)19-14(20)10-7-12-5-8-13(22-3)9-6-12/h5-10H,4,18H2,1-3H3,(H,19,20,24)
InChIKeyGYMJCSMYGVCTHY-UHFFFAOYSA-N
XLogP1.95
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276098
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-methoxy-5-(4-methoxyphenyl)penta-2,4-dienoic acid
CID 71336334
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216
2-hydroxy-N-[3-(4-methoxyphenyl)prop-2-enoyl]benzamide
CID 740401
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
N-[(2,4-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920780

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate?
The IUPAC name of ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate (CID 165341233) is ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate.
What is the SMILES notation for ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate?
The canonical SMILES for ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate is CCOC(=O)C(C(=S)NC(=O)C=Cc1ccc(OC)cc1)=C(C)N.
What is the InChIKey of ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate?
The InChIKey is GYMJCSMYGVCTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-4-23-17(21)15(11(2)18)16(24)19-14(20)10-7-12-5-8-13(22-3)9-6-12/h5-10H,4,18H2,1-3H3,(H,19,20,24).
What are the key properties of ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate?
ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate has a molecular weight of 348.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate is sourced from PubChem (CID 165341233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).