2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid

C16H13FN2O6S — CID 139625860

IUPAC2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN2O6S/c17-10-5-12(19(24)25)13(26-7-14(20)21)6-11(10)18-15(22)8-3-1-2-4-9(8)16(18)23/h5-6H,1-4,7H2,(H,20,21)
InChIKeyDPUGDLQFPXMPJZ-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.65
Rot. Bonds5

About 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid

2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid (PubChem CID 139625860) has the molecular formula C16H13FN2O6S and a molecular weight of 380.35 g/mol. Its IUPAC name is 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid
PubChem CID139625860
Molecular FormulaC16H13FN2O6S
Molecular Weight380.35 g/mol
Exact Mass380.05
IUPAC Name2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN2O6S/c17-10-5-12(19(24)25)13(26-7-14(20)21)6-11(10)18-15(22)8-3-1-2-4-9(8)16(18)23/h5-6H,1-4,7H2,(H,20,21)
InChIKeyDPUGDLQFPXMPJZ-UHFFFAOYSA-N
XLogP2.65
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid?
The IUPAC name of 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid (CID 139625860) is 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid?
The canonical SMILES for 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid is O=C(O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid?
The InChIKey is DPUGDLQFPXMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O6S/c17-10-5-12(19(24)25)13(26-7-14(20)21)6-11(10)18-15(22)8-3-1-2-4-9(8)16(18)23/h5-6H,1-4,7H2,(H,20,21).
What are the key properties of 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid?
2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid has a molecular weight of 380.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid is sourced from PubChem (CID 139625860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).