ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate

C18H17ClFNO4S — CID 13454495

IUPACethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C18H17ClFNO4S/c1-2-25-16(22)9-26-15-8-14(13(20)7-12(15)19)21-17(23)10-5-3-4-6-11(10)18(21)24/h7-8H,2-6,9H2,1H3
InChIKeyNZYPQROLSSAGAN-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.88
Rot. Bonds5

About ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate

ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate (PubChem CID 13454495) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
PubChem CID13454495
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Nameethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C18H17ClFNO4S/c1-2-25-16(22)9-26-15-8-14(13(20)7-12(15)19)21-17(23)10-5-3-4-6-11(10)18(21)24/h7-8H,2-6,9H2,1H3
InChIKeyNZYPQROLSSAGAN-UHFFFAOYSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate (CID 13454495) is ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate is CCOC(=O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The InChIKey is NZYPQROLSSAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c1-2-25-16(22)9-26-15-8-14(13(20)7-12(15)19)21-17(23)10-5-3-4-6-11(10)18(21)24/h7-8H,2-6,9H2,1H3.
What are the key properties of ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate has a molecular weight of 397.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate is sourced from PubChem (CID 13454495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).