ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate

C15H20N4O3S — CID 87667733

IUPACethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(C)c2cn[nH]c2)c(=O)[nH]c1=S
InChIInChI=1S/C15H20N4O3S/c1-3-22-13(20)5-4-6-19-9-12(14(21)18-15(19)23)10(2)11-7-16-17-8-11/h7-10H,3-6H2,1-2H3,(H,16,17)(H,18,21,23)
InChIKeyOCVIVLQMOCLNJX-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.12
Rot. Bonds7

About ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate

ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate (PubChem CID 87667733) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate
PubChem CID87667733
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Nameethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(C)c2cn[nH]c2)c(=O)[nH]c1=S
InChIInChI=1S/C15H20N4O3S/c1-3-22-13(20)5-4-6-19-9-12(14(21)18-15(19)23)10(2)11-7-16-17-8-11/h7-10H,3-6H2,1-2H3,(H,16,17)(H,18,21,23)
InChIKeyOCVIVLQMOCLNJX-UHFFFAOYSA-N
XLogP2.12
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
CID 14551426
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
CID 113225179
ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride
CID 174382996
ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate
CID 114706337
ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate
CID 62402562
ethyl 4-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]butanoate
CID 10871199
ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate
CID 79296289
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
ethyl 4-(1H-pyrazole-4-carbonylamino)butanoate
CID 60788161
ethyl 4-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)butanoate
CID 79289071
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate (CID 87667733) is ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate is CCOC(=O)CCCn1cc(C(C)c2cn[nH]c2)c(=O)[nH]c1=S.
What is the InChIKey of ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate?
The InChIKey is OCVIVLQMOCLNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-3-22-13(20)5-4-6-19-9-12(14(21)18-15(19)23)10(2)11-7-16-17-8-11/h7-10H,3-6H2,1-2H3,(H,16,17)(H,18,21,23).
What are the key properties of ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate?
ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate has a molecular weight of 336.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-oxo-5-[1-(1H-pyrazol-4-yl)ethyl]-2-sulfanylidenepyrimidin-1-yl]butanoate is sourced from PubChem (CID 87667733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).