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

C19H18FN3O3S — CID 73133540

IUPAC5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CCC2C1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1
InChIInChI=1S/C19H18FN3O3S/c1-12(24)21-8-7-16-17(21)18(25)23(14-5-2-4-13(20)10-14)19(26)22(16)11-15-6-3-9-27-15/h2-6,9-10,16-17H,7-8,11H2,1H3
InChIKeyIDMHHCRIJBNQMS-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.85
Rot. Bonds3

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

5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 73133540) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID73133540
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CCC2C1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1
InChIInChI=1S/C19H18FN3O3S/c1-12(24)21-8-7-16-17(21)18(25)23(14-5-2-4-13(20)10-14)19(26)22(16)11-15-6-3-9-27-15/h2-6,9-10,16-17H,7-8,11H2,1H3
InChIKeyIDMHHCRIJBNQMS-UHFFFAOYSA-N
XLogP2.85
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452104
2-[2-[(4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethoxy]acetate
CID 7142959
(4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163171311
5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454455
5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454442
N-(3-fluorophenyl)-2-[(4R)-1-(3-methoxyphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 41284920
(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162807652
(4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156453
2-(3-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709212
N-(4-ethylphenyl)-2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 40774483
N-[(7S,8aS)-2-(3-methylsulfanylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide
CID 7049026
3-(3-fluorophenyl)-5-hydroxy-1-methylimidazolidine-2,4-dione
CID 19846702

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 73133540) is 5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is CC(=O)N1CCC2C1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1.
What is the InChIKey of 5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is IDMHHCRIJBNQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-12(24)21-8-7-16-17(21)18(25)23(14-5-2-4-13(20)10-14)19(26)22(16)11-15-6-3-9-27-15/h2-6,9-10,16-17H,7-8,11H2,1H3.
What are the key properties of 5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 387.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73133540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).