[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H17N3O4S — CID 7539525

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C16H17N3O4S/c1-6-10(5)24-15-11(6)14(20)17-13(18-15)9(4)22-16(21)12-7(2)19-23-8(12)3/h9H,1-5H3,(H,17,18,20)/t9-/m1/s1
InChIKeyWBCFBWZGMFKVCZ-SECBINFHSA-N
MW347.40 g/mol
LogP3.12
Rot. Bonds3

About [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7539525) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7539525
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C16H17N3O4S/c1-6-10(5)24-15-11(6)14(20)17-13(18-15)9(4)22-16(21)12-7(2)19-23-8(12)3/h9H,1-5H3,(H,17,18,20)/t9-/m1/s1
InChIKeyWBCFBWZGMFKVCZ-SECBINFHSA-N
XLogP3.12
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7539525) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)O[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is WBCFBWZGMFKVCZ-SECBINFHSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-6-10(5)24-15-11(6)14(20)17-13(18-15)9(4)22-16(21)12-7(2)19-23-8(12)3/h9H,1-5H3,(H,17,18,20)/t9-/m1/s1.
What are the key properties of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7539525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).