ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate

C22H21N3O4S3 — CID 3235630

IUPACethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C22H21N3O4S3/c1-2-28-17(26)14-31-21-23-19-18(20(27)25(21)13-16-9-6-12-29-16)32-22(30)24(19)11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3
InChIKeySOIVUTUOYXGQSS-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.53
Rot. Bonds9

About ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate

ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 3235630) has the molecular formula C22H21N3O4S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
PubChem CID3235630
Molecular FormulaC22H21N3O4S3
Molecular Weight487.63 g/mol
Exact Mass487.07
IUPAC Nameethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C22H21N3O4S3/c1-2-28-17(26)14-31-21-23-19-18(20(27)25(21)13-16-9-6-12-29-16)32-22(30)24(19)11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3
InChIKeySOIVUTUOYXGQSS-UHFFFAOYSA-N
XLogP4.53
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 3235630) is ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1Cc1ccco1.
What is the InChIKey of ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
The InChIKey is SOIVUTUOYXGQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S3/c1-2-28-17(26)14-31-21-23-19-18(20(27)25(21)13-16-9-6-12-29-16)32-22(30)24(19)11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3.
What are the key properties of ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?
ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 487.63 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(furan-2-ylmethyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3235630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).