ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate

C16H14ClN3O3S — CID 5376454

IUPACethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C16H14ClN3O3S/c1-2-23-15(22)12-9-19-16(20-14(12)18)24-8-7-13(21)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H2,18,19,20)/b8-7+
InChIKeyPMPUFPPYYLXEII-BQYQJAHWSA-N
MW363.83 g/mol
LogP3.38
Rot. Bonds6

About ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 5376454) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate
PubChem CID5376454
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Nameethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C16H14ClN3O3S/c1-2-23-15(22)12-9-19-16(20-14(12)18)24-8-7-13(21)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H2,18,19,20)/b8-7+
InChIKeyPMPUFPPYYLXEII-BQYQJAHWSA-N
XLogP3.38
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl4-amino-2-[(4-methylbenzyl)thio]-5-pyrimidinecarboxylate
CID 757679
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester
CID 251641
Ethyl 4-(aziridin-1-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 246322
4-Amino-2-(phenacylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 747731
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
4-Amino-2-(1-oxo-1,2,3,4-tetrahydro-naphthalen-2-ylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 655515
Ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 629574
ethyl 2-[(1E)-3-(4-methylphenyl)-3-oxoprop-1-enylthio]-4-aminopyrimidine-5-car boxylate
CID 5716603
4-Amino-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 862940
4-Amino-2-[2-(4-chloro-phenyl)-2-oxo-ethylsulfanyl]-pyrimidine-5-carboxylic acid ethyl ester
CID 1143779
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-chlorobenzoate
CID 7217921
Ethyl 4-amino-2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate
CID 2825648

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate (CID 5376454) is ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(Cl)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is PMPUFPPYYLXEII-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-2-23-15(22)12-9-19-16(20-14(12)18)24-8-7-13(21)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H2,18,19,20)/b8-7+.
What are the key properties of ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 363.83 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 5376454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).