(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

C25H24FNO8S — CID 88872235

IUPAC(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1cc(F)c2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4O)s3)c(=O)oc2c1
InChIInChI=1S/C25H24FNO8S/c1-14(28)33-15-11-19(26)17-13-18(25(32)34-20(17)12-15)21-8-7-16(36-21)5-3-2-4-6-24(31)35-27-22(29)9-10-23(27)30/h7-8,11-13,22,29H,2-6,9-10H2,1H3
InChIKeyKVZJDGHXTMTUNP-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.09
Rot. Bonds9

About (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (PubChem CID 88872235) has the molecular formula C25H24FNO8S and a molecular weight of 517.53 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.

Molecular Properties

Compound Name(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
PubChem CID88872235
Molecular FormulaC25H24FNO8S
Molecular Weight517.53 g/mol
Exact Mass517.12
IUPAC Name(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1cc(F)c2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4O)s3)c(=O)oc2c1
InChIInChI=1S/C25H24FNO8S/c1-14(28)33-15-11-19(26)17-13-18(25(32)34-20(17)12-15)21-8-7-16(36-21)5-3-2-4-6-24(31)35-27-22(29)9-10-23(27)30/h7-8,11-13,22,29H,2-6,9-10H2,1H3
InChIKeyKVZJDGHXTMTUNP-UHFFFAOYSA-N
XLogP4.09
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate 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-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (CID 88872235) is (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.
What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is CC(=O)Oc1cc(F)c2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4O)s3)c(=O)oc2c1.
What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The InChIKey is KVZJDGHXTMTUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO8S/c1-14(28)33-15-11-19(26)17-13-18(25(32)34-20(17)12-15)21-8-7-16(36-21)5-3-2-4-6-24(31)35-27-22(29)9-10-23(27)30/h7-8,11-13,22,29H,2-6,9-10H2,1H3.
What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate has a molecular weight of 517.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 88872235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).