ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate

C20H20N2O4S — CID 59787042

IUPACethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C20H20N2O4S/c1-2-25-19(24)13-10-15-8-11-16(12-9-15)21-20(27)22-18(23)14-26-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H2,21,22,23,27)/b13-10+
InChIKeyNMVSEGDPNXSMAO-JLHYYAGUSA-N
MW384.46 g/mol
LogP3.15
Rot. Bonds7

About ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate (PubChem CID 59787042) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate
PubChem CID59787042
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C20H20N2O4S/c1-2-25-19(24)13-10-15-8-11-16(12-9-15)21-20(27)22-18(23)14-26-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H2,21,22,23,27)/b13-10+
InChIKeyNMVSEGDPNXSMAO-JLHYYAGUSA-N
XLogP3.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate
CID 48673580
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 2185773
2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid
CID 28688595
ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 34481370
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
CID 4947645
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
CID 74542837
ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
CID 3270302

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate (CID 59787042) is ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate?
The InChIKey is NMVSEGDPNXSMAO-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-2-25-19(24)13-10-15-8-11-16(12-9-15)21-20(27)22-18(23)14-26-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H2,21,22,23,27)/b13-10+.
What are the key properties of ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate has a molecular weight of 384.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 59787042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).