ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H17N3O3S2 — CID 42887358

IUPACethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccccn2)NC(=O)NC1c1cccs1
InChIInChI=1S/C17H17N3O3S2/c1-2-23-16(21)14-11(10-25-13-7-3-4-8-18-13)19-17(22)20-15(14)12-6-5-9-24-12/h3-9,15H,2,10H2,1H3,(H2,19,20,22)
InChIKeyZDPQEUSZQZVYFZ-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.11
Rot. Bonds6

About ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42887358) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42887358
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Nameethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccccn2)NC(=O)NC1c1cccs1
InChIInChI=1S/C17H17N3O3S2/c1-2-23-16(21)14-11(10-25-13-7-3-4-8-18-13)19-17(22)20-15(14)12-6-5-9-24-12/h3-9,15H,2,10H2,1H3,(H2,19,20,22)
InChIKeyZDPQEUSZQZVYFZ-UHFFFAOYSA-N
XLogP3.11
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11920285
ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25315345
ethyl (4S)-6-[(2-methylphenyl)methylsulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25301720
ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24558316
ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42577637
ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42902462
ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92787221
ethyl (4R)-6-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25464515
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276919
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl (4R)-6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42887358) is ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ccccn2)NC(=O)NC1c1cccs1.
What is the InChIKey of ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZDPQEUSZQZVYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-2-23-16(21)14-11(10-25-13-7-3-4-8-18-13)19-17(22)20-15(14)12-6-5-9-24-12/h3-9,15H,2,10H2,1H3,(H2,19,20,22).
What are the key properties of ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 375.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42887358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).