(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

C26H25FN4O4S — CID 58041858

IUPAC(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)CC(=O)NC1=O)C2
InChIInChI=1S/C26H25FN4O4S/c1-35-20-5-3-18-14-31(24(33)22(18)23(20)27)16-26(12-21(32)29-25(26)34)7-6-17-2-4-19(28-13-17)15-30-8-10-36-11-9-30/h2-5,13H,8-12,14-16H2,1H3,(H,29,32,34)/t26-/m1/s1
InChIKeyHNURRTQJKSCATM-AREMUKBSSA-N
MW508.58 g/mol
LogP1.82
Rot. Bonds5

About (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58041858) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID58041858
Molecular FormulaC26H25FN4O4S
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)CC(=O)NC1=O)C2
InChIInChI=1S/C26H25FN4O4S/c1-35-20-5-3-18-14-31(24(33)22(18)23(20)27)16-26(12-21(32)29-25(26)34)7-6-17-2-4-19(28-13-17)15-30-8-10-36-11-9-30/h2-5,13H,8-12,14-16H2,1H3,(H,29,32,34)/t26-/m1/s1
InChIKeyHNURRTQJKSCATM-AREMUKBSSA-N
XLogP1.82
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 58041858) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)CC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is HNURRTQJKSCATM-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-35-20-5-3-18-14-31(24(33)22(18)23(20)27)16-26(12-21(32)29-25(26)34)7-6-17-2-4-19(28-13-17)15-30-8-10-36-11-9-30/h2-5,13H,8-12,14-16H2,1H3,(H,29,32,34)/t26-/m1/s1.
What are the key properties of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 508.58 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).