ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate

C16H20N4O4S2 — CID 135432377

IUPACethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(NC(=O)CSc2nc(C)c(C)c(=O)[nH]2)nc1C
InChIInChI=1S/C16H20N4O4S2/c1-5-24-13(22)6-11-10(4)18-16(26-11)19-12(21)7-25-15-17-9(3)8(2)14(23)20-15/h5-7H2,1-4H3,(H,17,20,23)(H,18,19,21)
InChIKeyDCJPTDYERXKBHU-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.99
Rot. Bonds7

About ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate (PubChem CID 135432377) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
PubChem CID135432377
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Nameethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(NC(=O)CSc2nc(C)c(C)c(=O)[nH]2)nc1C
InChIInChI=1S/C16H20N4O4S2/c1-5-24-13(22)6-11-10(4)18-16(26-11)19-12(21)7-25-15-17-9(3)8(2)14(23)20-15/h5-7H2,1-4H3,(H,17,20,23)(H,18,19,21)
InChIKeyDCJPTDYERXKBHU-UHFFFAOYSA-N
XLogP1.99
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 135452298
ethyl 2-[2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 3635146
ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate
CID 135473663
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135561818
ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
CID 3186638
ethyl 2-[[2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16764764
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 135445799
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 135561915
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135402302
ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 135667047
ethyl 2-[4-methyl-2-[[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
CID 3384308
4,5-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135561781

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate (CID 135432377) is ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1sc(NC(=O)CSc2nc(C)c(C)c(=O)[nH]2)nc1C.
What is the InChIKey of ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate?
The InChIKey is DCJPTDYERXKBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-5-24-13(22)6-11-10(4)18-16(26-11)19-12(21)7-25-15-17-9(3)8(2)14(23)20-15/h5-7H2,1-4H3,(H,17,20,23)(H,18,19,21).
What are the key properties of ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate has a molecular weight of 396.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 135432377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).