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

C16H16N2O3S2 — CID 2571463

IUPACmethyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C)nc3sc(C)c(C)c23)o1
InChIInChI=1S/C16H16N2O3S2/c1-8-9(2)23-15-13(8)14(17-10(3)18-15)22-7-11-5-6-12(21-11)16(19)20-4/h5-6H,7H2,1-4H3
InChIKeyKACYIDRIFUHBGE-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.29
Rot. Bonds4

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

methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2571463) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2571463
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Namemethyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C)nc3sc(C)c(C)c23)o1
InChIInChI=1S/C16H16N2O3S2/c1-8-9(2)23-15-13(8)14(17-10(3)18-15)22-7-11-5-6-12(21-11)16(19)20-4/h5-6H,7H2,1-4H3
InChIKeyKACYIDRIFUHBGE-UHFFFAOYSA-N
XLogP4.29
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate (CID 2571463) is methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(C)nc3sc(C)c(C)c23)o1.
What is the InChIKey of methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is KACYIDRIFUHBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-8-9(2)23-15-13(8)14(17-10(3)18-15)22-7-11-5-6-12(21-11)16(19)20-4/h5-6H,7H2,1-4H3.
What are the key properties of methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2571463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).