ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate

C14H16N4O3S2 — CID 647238

IUPACethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)NCc2cccs2)nc1N
InChIInChI=1S/C14H16N4O3S2/c1-2-21-13(20)10-7-17-14(18-12(10)15)23-8-11(19)16-6-9-4-3-5-22-9/h3-5,7H,2,6,8H2,1H3,(H,16,19)(H2,15,17,18)
InChIKeyCWMRQDLPSIRWDH-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.71
Rot. Bonds7

About ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 647238) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID647238
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC Nameethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)NCc2cccs2)nc1N
InChIInChI=1S/C14H16N4O3S2/c1-2-21-13(20)10-7-17-14(18-12(10)15)23-8-11(19)16-6-9-4-3-5-22-9/h3-5,7H,2,6,8H2,1H3,(H,16,19)(H2,15,17,18)
InChIKeyCWMRQDLPSIRWDH-UHFFFAOYSA-N
XLogP1.71
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate (CID 647238) is ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)NCc2cccs2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is CWMRQDLPSIRWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c1-2-21-13(20)10-7-17-14(18-12(10)15)23-8-11(19)16-6-9-4-3-5-22-9/h3-5,7H,2,6,8H2,1H3,(H,16,19)(H2,15,17,18).
What are the key properties of ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 647238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).