methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate

C16H16N2O4S2 — CID 7250226

IUPACmethyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)o1
InChIInChI=1S/C16H16N2O4S2/c1-8-9(2)24-15-13(8)14(19)17-12(18-15)7-23-6-10-4-5-11(22-10)16(20)21-3/h4-5H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyTUQMEWSLCKNCLX-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.41
Rot. Bonds5

About methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate

methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate (PubChem CID 7250226) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate
PubChem CID7250226
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Namemethyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)o1
InChIInChI=1S/C16H16N2O4S2/c1-8-9(2)24-15-13(8)14(19)17-12(18-15)7-23-6-10-4-5-11(22-10)16(20)21-3/h4-5H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyTUQMEWSLCKNCLX-UHFFFAOYSA-N
XLogP3.41
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

5,6-dimethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250305
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-propylacetamide
CID 7250211
2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588659
N-[4-(dimethylamino)phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7588684
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250215
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2505388
5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588785
methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate
CID 55812037
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7247207
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate (CID 7250226) is methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)o1.
What is the InChIKey of methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate?
The InChIKey is TUQMEWSLCKNCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-8-9(2)24-15-13(8)14(19)17-12(18-15)7-23-6-10-4-5-11(22-10)16(20)21-3/h4-5H,6-7H2,1-3H3,(H,17,18,19).
What are the key properties of methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7250226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).