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

C31H27FN4O4S — CID 58042071

IUPAC(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCSCC5)n4)cc3)CC(=O)NC1=O)C2
InChIInChI=1S/C31H27FN4O4S/c1-40-24-10-9-22-18-36(29(38)27(22)28(24)32)19-31(17-26(37)34-30(31)39)12-11-20-5-7-21(8-6-20)23-3-2-4-25(33-23)35-13-15-41-16-14-35/h2-10H,13-19H2,1H3,(H,34,37,39)/t31-/m1/s1
InChIKeyZWHCDKIADCPGDU-WJOKGBTCSA-N
MW570.65 g/mol
LogP3.49
Rot. Bonds5

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

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58042071) has the molecular formula C31H27FN4O4S and a molecular weight of 570.65 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID58042071
Molecular FormulaC31H27FN4O4S
Molecular Weight570.65 g/mol
Exact Mass570.17
IUPAC Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCSCC5)n4)cc3)CC(=O)NC1=O)C2
InChIInChI=1S/C31H27FN4O4S/c1-40-24-10-9-22-18-36(29(38)27(22)28(24)32)19-31(17-26(37)34-30(31)39)12-11-20-5-7-21(8-6-20)23-3-2-4-25(33-23)35-13-15-41-16-14-35/h2-10H,13-19H2,1H3,(H,34,37,39)/t31-/m1/s1
InChIKeyZWHCDKIADCPGDU-WJOKGBTCSA-N
XLogP3.49
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 53.49
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-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione (CID 58042071) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]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-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCSCC5)n4)cc3)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-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is ZWHCDKIADCPGDU-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H27FN4O4S/c1-40-24-10-9-22-18-36(29(38)27(22)28(24)32)19-31(17-26(37)34-30(31)39)12-11-20-5-7-21(8-6-20)23-3-2-4-25(33-23)35-13-15-41-16-14-35/h2-10H,13-19H2,1H3,(H,34,37,39)/t31-/m1/s1.
What are the key properties of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione?
(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 570.65 g/mol, XLogP of 3.49, 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-[4-(6-thiomorpholin-4-yl-2-pyridinyl)phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58042071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).