ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C17H20N4O5S2 — CID 3178554

IUPACethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc1N
InChIInChI=1S/C17H20N4O5S2/c1-5-26-15(23)10-6-19-17(21-13(10)18)27-7-11(22)20-14-12(16(24)25-4)8(2)9(3)28-14/h6H,5,7H2,1-4H3,(H,20,22)(H2,18,19,21)
InChIKeyYLJCLUYKOKKLLH-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.43
Rot. Bonds7

About ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 3178554) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID3178554
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC Nameethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc1N
InChIInChI=1S/C17H20N4O5S2/c1-5-26-15(23)10-6-19-17(21-13(10)18)27-7-11(22)20-14-12(16(24)25-4)8(2)9(3)28-14/h6H,5,7H2,1-4H3,(H,20,22)(H2,18,19,21)
InChIKeyYLJCLUYKOKKLLH-UHFFFAOYSA-N
XLogP2.43
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 3178554) is ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is YLJCLUYKOKKLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c1-5-26-15(23)10-6-19-17(21-13(10)18)27-7-11(22)20-14-12(16(24)25-4)8(2)9(3)28-14/h6H,5,7H2,1-4H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 3178554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).