methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C16H17N3O3S2 — CID 2404746

IUPACmethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCc3c(C)noc3C)c2c1C
InChIInChI=1S/C16H17N3O3S2/c1-7-12-14(23-6-11-8(2)19-22-9(11)3)17-10(4)18-15(12)24-13(7)16(20)21-5/h6H2,1-5H3
InChIKeyJIZZSQSFJXSWQJ-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.99
Rot. Bonds4

About methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2404746) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2404746
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Namemethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(SCc3c(C)noc3C)c2c1C
InChIInChI=1S/C16H17N3O3S2/c1-7-12-14(23-6-11-8(2)19-22-9(11)3)17-10(4)18-15(12)24-13(7)16(20)21-5/h6H2,1-5H3
InChIKeyJIZZSQSFJXSWQJ-UHFFFAOYSA-N
XLogP3.99
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2404746) is methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(SCc3c(C)noc3C)c2c1C.
What is the InChIKey of methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JIZZSQSFJXSWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-7-12-14(23-6-11-8(2)19-22-9(11)3)17-10(4)18-15(12)24-13(7)16(20)21-5/h6H2,1-5H3.
What are the key properties of methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2404746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).