methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

C14H14N2O4S2 — CID 7197585

IUPACmethyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3c(c(=O)n2C)SCC3)o1
InChIInChI=1S/C14H14N2O4S2/c1-16-12(17)11-9(5-6-21-11)15-14(16)22-7-8-3-4-10(20-8)13(18)19-2/h3-4H,5-7H2,1-2H3
InChIKeyYEXULLHJCXUFEX-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.10
Rot. Bonds4

About methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 7197585) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID7197585
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Namemethyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3c(c(=O)n2C)SCC3)o1
InChIInChI=1S/C14H14N2O4S2/c1-16-12(17)11-9(5-6-21-11)15-14(16)22-7-8-3-4-10(20-8)13(18)19-2/h3-4H,5-7H2,1-2H3
InChIKeyYEXULLHJCXUFEX-UHFFFAOYSA-N
XLogP2.10
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 7197585) is methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc3c(c(=O)n2C)SCC3)o1.
What is the InChIKey of methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is YEXULLHJCXUFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-16-12(17)11-9(5-6-21-11)15-14(16)22-7-8-3-4-10(20-8)13(18)19-2/h3-4H,5-7H2,1-2H3.
What are the key properties of methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7197585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).