ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H20N4O5S2 — CID 2171218

IUPACethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)nc1C
InChIInChI=1S/C20H20N4O5S2/c1-3-29-18(28)15-11(2)21-20(31-15)22-14(25)10-30-19-23-16(26)13(17(27)24-19)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,21,22,25)(H2,23,24,26,27)
InChIKeyQUQPWHIAVSOQNF-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.74
Rot. Bonds8

About ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2171218) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2171218
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Nameethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)nc1C
InChIInChI=1S/C20H20N4O5S2/c1-3-29-18(28)15-11(2)21-20(31-15)22-14(25)10-30-19-23-16(26)13(17(27)24-19)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,21,22,25)(H2,23,24,26,27)
InChIKeyQUQPWHIAVSOQNF-UHFFFAOYSA-N
XLogP2.74
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2171218) is ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)nc1C.
What is the InChIKey of ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QUQPWHIAVSOQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-3-29-18(28)15-11(2)21-20(31-15)22-14(25)10-30-19-23-16(26)13(17(27)24-19)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,21,22,25)(H2,23,24,26,27).
What are the key properties of ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2171218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).