(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

C19H12N4O4S3 — CID 55450178

IUPAC(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)OCc1noc(-c2cccs2)n1
InChIInChI=1S/C19H12N4O4S3/c24-15(26-8-14-21-17(27-22-14)13-4-2-6-29-13)7-23-10-20-18-16(19(23)25)11(9-30-18)12-3-1-5-28-12/h1-6,9-10H,7-8H2
InChIKeyRYGZVWDSTUVEQC-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.04
Rot. Bonds6

About (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 55450178) has the molecular formula C19H12N4O4S3 and a molecular weight of 456.53 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID55450178
Molecular FormulaC19H12N4O4S3
Molecular Weight456.53 g/mol
Exact Mass456.00
IUPAC Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)OCc1noc(-c2cccs2)n1
InChIInChI=1S/C19H12N4O4S3/c24-15(26-8-14-21-17(27-22-14)13-4-2-6-29-13)7-23-10-20-18-16(19(23)25)11(9-30-18)12-3-1-5-28-12/h1-6,9-10H,7-8H2
InChIKeyRYGZVWDSTUVEQC-UHFFFAOYSA-N
XLogP4.04
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

5-(4-chlorophenyl)-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 38847606
(5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55391128
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 138042506
3-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39776036
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 8938838
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55562679
N-(3-aminopropyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 119404828
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 17497145
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 119372831
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (CID 55450178) is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)OCc1noc(-c2cccs2)n1.
What is the InChIKey of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is RYGZVWDSTUVEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O4S3/c24-15(26-8-14-21-17(27-22-14)13-4-2-6-29-13)7-23-10-20-18-16(19(23)25)11(9-30-18)12-3-1-5-28-12/h1-6,9-10H,7-8H2.
What are the key properties of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 456.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 55450178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).