ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

C17H18N2O4S2 — CID 6488814

IUPACethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1
InChIInChI=1S/C17H18N2O4S2/c1-4-22-13(20)9-24-17-18-15-14(10(2)11(3)25-15)16(21)19(17)8-12-6-5-7-23-12/h5-7H,4,8-9H2,1-3H3
InChIKeyQRSVRUUHAUCPKP-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.37
Rot. Bonds6

About ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 6488814) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID6488814
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Nameethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1
InChIInChI=1S/C17H18N2O4S2/c1-4-22-13(20)9-24-17-18-15-14(10(2)11(3)25-15)16(21)19(17)8-12-6-5-7-23-12/h5-7H,4,8-9H2,1-3H3
InChIKeyQRSVRUUHAUCPKP-UHFFFAOYSA-N
XLogP3.37
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (CID 6488814) is ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1.
What is the InChIKey of ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is QRSVRUUHAUCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-4-22-13(20)9-24-17-18-15-14(10(2)11(3)25-15)16(21)19(17)8-12-6-5-7-23-12/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 378.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 6488814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).