ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate

C13H13N3O3S2 — CID 1157518

IUPACethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2cccs2)nc1N
InChIInChI=1S/C13H13N3O3S2/c1-2-19-12(18)8-6-15-13(16-11(8)14)21-7-9(17)10-4-3-5-20-10/h3-6H,2,7H2,1H3,(H2,14,15,16)
InChIKeyHTUPYNNPTPQFTO-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.27
Rot. Bonds6

About ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate (PubChem CID 1157518) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate
PubChem CID1157518
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Nameethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2cccs2)nc1N
InChIInChI=1S/C13H13N3O3S2/c1-2-19-12(18)8-6-15-13(16-11(8)14)21-7-9(17)10-4-3-5-20-10/h3-6H,2,7H2,1H3,(H2,14,15,16)
InChIKeyHTUPYNNPTPQFTO-UHFFFAOYSA-N
XLogP2.27
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-(methylsulfanyl)-4-(phenylsulfanyl)-5-pyrimidinecarboxylate
CID 295703
4-Amino-2-(phenacylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 747731
4-Amino-2-{[(thiophen-2-ylmethyl)-carbamoyl]-methylsulfanyl}-pyrimidine-5-carboxylic acid ethyl ester
CID 647238
Ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 2810523
ethyl 4-amino-2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpyrimidine-5-carboxylate
CID 5716602
Ethyl 4-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 145921855
Ethyl 4-[(4-fluorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 1484743
Ethyl 4-amino-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 2798345
ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 24870059
Ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 2448421
Ethyl 4-amino-2-[(1-{[(2-thienylmethyl)amino]carbonyl}propyl)sulfanyl]-5-pyrimidinecarboxylate
CID 20913522
Ethyl 2-cyclopropyl-4-(2-thiophen-2-ylethylamino)pyrimidine-5-carboxylate
CID 132453667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate (CID 1157518) is ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2cccs2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is HTUPYNNPTPQFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-2-19-12(18)8-6-15-13(16-11(8)14)21-7-9(17)10-4-3-5-20-10/h3-6H,2,7H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 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-ylethyl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1157518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).