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

C21H19FN3O6S- — CID 7142959

IUPAC2-[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
SMILESO=C([O-])COCC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1
InChIInChI=1S/C21H20FN3O6S/c22-13-3-1-4-14(9-13)25-20(29)19-16(24(21(25)30)10-15-5-2-8-32-15)6-7-23(19)17(26)11-31-12-18(27)28/h1-5,8-9,16,19H,6-7,10-12H2,(H,27,28)/p-1/t16-,19+/m1/s1
InChIKeyMPJGNNOAFVGFOW-APWZRJJASA-M
MW460.46 g/mol
LogP0.59
Rot. Bonds7

About 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

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 (PubChem CID 7142959) has the molecular formula C21H19FN3O6S- and a molecular weight of 460.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID7142959
Molecular FormulaC21H19FN3O6S-
Molecular Weight460.46 g/mol
Exact Mass460.10
IUPAC Name2-[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
SMILESO=C([O-])COCC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1
InChIInChI=1S/C21H20FN3O6S/c22-13-3-1-4-14(9-13)25-20(29)19-16(24(21(25)30)10-15-5-2-8-32-15)6-7-23(19)17(26)11-31-12-18(27)28/h1-5,8-9,16,19H,6-7,10-12H2,(H,27,28)/p-1/t16-,19+/m1/s1
InChIKeyMPJGNNOAFVGFOW-APWZRJJASA-M
XLogP0.59
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])COCC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1.
What is the InChIKey of 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?
The InChIKey is MPJGNNOAFVGFOW-APWZRJJASA-M. The full InChI is InChI=1S/C21H20FN3O6S/c22-13-3-1-4-14(9-13)25-20(29)19-16(24(21(25)30)10-15-5-2-8-32-15)6-7-23(19)17(26)11-31-12-18(27)28/h1-5,8-9,16,19H,6-7,10-12H2,(H,27,28)/p-1/t16-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 460.46 g/mol, XLogP of 0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7142959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).