2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid

C20H24FN3O5S — CID 7156463

IUPAC2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CSCC(=O)O)N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C20H24FN3O5S/c1-12(2)24-19(28)18-15(6-7-22(18)16(25)10-30-11-17(26)27)23(20(24)29)9-13-4-3-5-14(21)8-13/h3-5,8,12,15,18H,6-7,9-11H2,1-2H3,(H,26,27)/t15-,18+/m1/s1
InChIKeyUMEULZCITCKNJY-QAPCUYQASA-N
MW437.49 g/mol
LogP1.79
Rot. Bonds7

About 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 7156463) has the molecular formula C20H24FN3O5S and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID7156463
Molecular FormulaC20H24FN3O5S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CSCC(=O)O)N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C20H24FN3O5S/c1-12(2)24-19(28)18-15(6-7-22(18)16(25)10-30-11-17(26)27)23(20(24)29)9-13-4-3-5-14(21)8-13/h3-5,8,12,15,18H,6-7,9-11H2,1-2H3,(H,26,27)/t15-,18+/m1/s1
InChIKeyUMEULZCITCKNJY-QAPCUYQASA-N
XLogP1.79
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid (CID 7156463) is 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid is CC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)CSCC(=O)O)N(Cc2cccc(F)c2)C1=O.
What is the InChIKey of 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is UMEULZCITCKNJY-QAPCUYQASA-N. The full InChI is InChI=1S/C20H24FN3O5S/c1-12(2)24-19(28)18-15(6-7-22(18)16(25)10-30-11-17(26)27)23(20(24)29)9-13-4-3-5-14(21)8-13/h3-5,8,12,15,18H,6-7,9-11H2,1-2H3,(H,26,27)/t15-,18+/m1/s1.
What are the key properties of 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 437.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 7156463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).