ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate

C16H20N4O3S2 — CID 20913522

IUPACethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(CC)C(=O)NCc2cccs2)nc1N
InChIInChI=1S/C16H20N4O3S2/c1-3-12(14(21)18-8-10-6-5-7-24-10)25-16-19-9-11(13(17)20-16)15(22)23-4-2/h5-7,9,12H,3-4,8H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyUTEJMIWNPDTOES-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.48
Rot. Bonds8

About ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 20913522) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID20913522
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Nameethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(CC)C(=O)NCc2cccs2)nc1N
InChIInChI=1S/C16H20N4O3S2/c1-3-12(14(21)18-8-10-6-5-7-24-10)25-16-19-9-11(13(17)20-16)15(22)23-4-2/h5-7,9,12H,3-4,8H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyUTEJMIWNPDTOES-UHFFFAOYSA-N
XLogP2.48
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.48
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-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 20913522) is ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC(CC)C(=O)NCc2cccs2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is UTEJMIWNPDTOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-3-12(14(21)18-8-10-6-5-7-24-10)25-16-19-9-11(13(17)20-16)15(22)23-4-2/h5-7,9,12H,3-4,8H2,1-2H3,(H,18,21)(H2,17,19,20).
What are the key properties of ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 380.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 20913522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).