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

C15H16N2O4S2 — CID 7475436

IUPACmethyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCn1c(SCc2ccc(C(=O)OC)o2)nc2c(c1=O)SCC2
InChIInChI=1S/C15H16N2O4S2/c1-3-17-13(18)12-10(6-7-22-12)16-15(17)23-8-9-4-5-11(21-9)14(19)20-2/h4-5H,3,6-8H2,1-2H3
InChIKeyBNGZIWGZPVINJJ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.58
Rot. Bonds5

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

methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 7475436) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID7475436
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Namemethyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCn1c(SCc2ccc(C(=O)OC)o2)nc2c(c1=O)SCC2
InChIInChI=1S/C15H16N2O4S2/c1-3-17-13(18)12-10(6-7-22-12)16-15(17)23-8-9-4-5-11(21-9)14(19)20-2/h4-5H,3,6-8H2,1-2H3
InChIKeyBNGZIWGZPVINJJ-UHFFFAOYSA-N
XLogP2.58
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(3-ethyl-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-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 7475436) is methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is CCn1c(SCc2ccc(C(=O)OC)o2)nc2c(c1=O)SCC2.
What is the InChIKey of methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is BNGZIWGZPVINJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-3-17-13(18)12-10(6-7-22-12)16-15(17)23-8-9-4-5-11(21-9)14(19)20-2/h4-5H,3,6-8H2,1-2H3.
What are the key properties of methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7475436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).