6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C18H17N3O2S — CID 16874705

IUPAC6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(CCc3ccccc3)C2)C(c2cccs2)N1
InChIInChI=1S/C18H17N3O2S/c22-17-15-13(11-21(17)9-8-12-5-2-1-3-6-12)19-18(23)20-16(15)14-7-4-10-24-14/h1-7,10,16H,8-9,11H2,(H2,19,20,23)
InChIKeyUDDQJVVYNFNYRX-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.44
Rot. Bonds4

About 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 16874705) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID16874705
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(CCc3ccccc3)C2)C(c2cccs2)N1
InChIInChI=1S/C18H17N3O2S/c22-17-15-13(11-21(17)9-8-12-5-2-1-3-6-12)19-18(23)20-16(15)14-7-4-10-24-14/h1-7,10,16H,8-9,11H2,(H2,19,20,23)
InChIKeyUDDQJVVYNFNYRX-UHFFFAOYSA-N
XLogP2.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 16874705) is 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is O=C1NC2=C(C(=O)N(CCc3ccccc3)C2)C(c2cccs2)N1.
What is the InChIKey of 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is UDDQJVVYNFNYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-17-15-13(11-21(17)9-8-12-5-2-1-3-6-12)19-18(23)20-16(15)14-7-4-10-24-14/h1-7,10,16H,8-9,11H2,(H2,19,20,23).
What are the key properties of 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 339.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethyl)-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 16874705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).