ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate

C16H17ClN2O3S — CID 7748770

IUPACethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2Cl)n(CC)c1=O
InChIInChI=1S/C16H17ClN2O3S/c1-3-19-14(20)12(15(21)22-4-2)9-18-16(19)23-10-11-7-5-6-8-13(11)17/h5-9H,3-4,10H2,1-2H3
InChIKeyAACQPHQZHHUPOF-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.39
Rot. Bonds6

About ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate (PubChem CID 7748770) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
PubChem CID7748770
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Nameethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2Cl)n(CC)c1=O
InChIInChI=1S/C16H17ClN2O3S/c1-3-19-14(20)12(15(21)22-4-2)9-18-16(19)23-10-11-7-5-6-8-13(11)17/h5-9H,3-4,10H2,1-2H3
InChIKeyAACQPHQZHHUPOF-UHFFFAOYSA-N
XLogP3.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate
CID 108774038
ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate
CID 7748721
ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate
CID 103289167
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate
CID 7748722
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
CID 102973384
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
ethyl 2-[(2-chlorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785102
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306002
2-methylpropyl N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]carbamate
CID 108733332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate (CID 7748770) is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccccc2Cl)n(CC)c1=O.
What is the InChIKey of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is AACQPHQZHHUPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-3-19-14(20)12(15(21)22-4-2)9-18-16(19)23-10-11-7-5-6-8-13(11)17/h5-9H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate?
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).