5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

C18H23N3O3S — CID 78454442

IUPAC5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCN1C(=O)C2C(CCN2C(=O)C2CC2)N(Cc2cccs2)C1=O
InChIInChI=1S/C18H23N3O3S/c1-2-8-20-17(23)15-14(7-9-19(15)16(22)12-5-6-12)21(18(20)24)11-13-4-3-10-25-13/h3-4,10,12,14-15H,2,5-9,11H2,1H3
InChIKeyPSQNQFODHWOWGF-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.30
Rot. Bonds5

About 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 78454442) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID78454442
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCN1C(=O)C2C(CCN2C(=O)C2CC2)N(Cc2cccs2)C1=O
InChIInChI=1S/C18H23N3O3S/c1-2-8-20-17(23)15-14(7-9-19(15)16(22)12-5-6-12)21(18(20)24)11-13-4-3-10-25-13/h3-4,10,12,14-15H,2,5-9,11H2,1H3
InChIKeyPSQNQFODHWOWGF-UHFFFAOYSA-N
XLogP2.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 78454442) is 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is CCCN1C(=O)C2C(CCN2C(=O)C2CC2)N(Cc2cccs2)C1=O.
What is the InChIKey of 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PSQNQFODHWOWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-8-20-17(23)15-14(7-9-19(15)16(22)12-5-6-12)21(18(20)24)11-13-4-3-10-25-13/h3-4,10,12,14-15H,2,5-9,11H2,1H3.
What are the key properties of 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 361.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78454442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).