tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate

C18H21N3O5S — CID 130433756

IUPACtert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12
InChIInChI=1S/C18H21N3O5S/c1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5,6)15(23)26-17(2,3)4/h7-8H,1-6H3,(H,20,24)
InChIKeyYQKKPOHWXWJHFG-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate

tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 130433756) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID130433756
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Nametert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12
InChIInChI=1S/C18H21N3O5S/c1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5,6)15(23)26-17(2,3)4/h7-8H,1-6H3,(H,20,24)
InChIKeyYQKKPOHWXWJHFG-UHFFFAOYSA-N
XLogP2.79
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 89557481
CID 89557481
CID 49853276
CID 49853276
CID 89556911
CID 89556911
CID 89556912
CID 89556912
CID 89557033
CID 89557033
CID 89557034
CID 89557034
CID 89557053
CID 89557053
CID 89557312
CID 89557312
CID 89557525
CID 89557525
CID 89557526
CID 89557526
CID 89557823
CID 89557823
CID 89564346
CID 89564346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate (CID 130433756) is tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate is Cc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.
What is the InChIKey of tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is YQKKPOHWXWJHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5,6)15(23)26-17(2,3)4/h7-8H,1-6H3,(H,20,24).
What are the key properties of tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate?
tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 391.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 130433756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).