ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate

C22H23N3O4S — CID 17233713

IUPACethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-2-29-21(28)15-14-20(27)25-22(30)24-18-11-9-17(10-12-18)23-19(26)13-8-16-6-4-3-5-7-16/h3-7,9-12,14-15H,2,8,13H2,1H3,(H,23,26)(H2,24,25,27,30)/b15-14+
InChIKeyCLPCTCSLEFPKCC-CCEZHUSRSA-N
MW425.51 g/mol
LogP3.19
Rot. Bonds8

About ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate

ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate (PubChem CID 17233713) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate
PubChem CID17233713
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-2-29-21(28)15-14-20(27)25-22(30)24-18-11-9-17(10-12-18)23-19(26)13-8-16-6-4-3-5-7-16/h3-7,9-12,14-15H,2,8,13H2,1H3,(H,23,26)(H2,24,25,27,30)/b15-14+
InChIKeyCLPCTCSLEFPKCC-CCEZHUSRSA-N
XLogP3.19
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
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

ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate
CID 17222811
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17187709
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 26163163
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate (CID 17233713) is ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate?
The InChIKey is CLPCTCSLEFPKCC-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-2-29-21(28)15-14-20(27)25-22(30)24-18-11-9-17(10-12-18)23-19(26)13-8-16-6-4-3-5-7-16/h3-7,9-12,14-15H,2,8,13H2,1H3,(H,23,26)(H2,24,25,27,30)/b15-14+.
What are the key properties of ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate?
ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate has a molecular weight of 425.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate is sourced from PubChem (CID 17233713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).