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

C39H38Br3N7O4S2 — CID 160980739

IUPAC4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione
SMILESBrc1cccc(Br)n1.Brc1cccc(N2CCSCC2)n1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(N4CCSCC4)n3)CC(=O)NC1=O)C2
InChIInChI=1S/C25H24N4O4S.C9H11BrN2S.C5H3Br2N/c1-33-19-6-5-17-15-29(23(31)20(17)13-19)16-25(14-22(30)27-24(25)32)8-7-18-3-2-4-21(26-18)28-9-11-34-12-10-28;10-8-2-1-3-9(11-8)12-4-6-13-7-5-12;6-4-2-1-3-5(7)8-4/h2-6,13H,9-12,14-16H2,1H3,(H,27,30,32);1-3H,4-7H2;1-3H/t25-;;/m1../s1
InChIKeySZMDCOVGEIUQNO-KHZPMNTOSA-N
MW972.62 g/mol
LogP6.69
Rot. Bonds5

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

4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione (PubChem CID 160980739) has the molecular formula C39H38Br3N7O4S2 and a molecular weight of 972.62 g/mol. Its IUPAC name is 4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione
PubChem CID160980739
Molecular FormulaC39H38Br3N7O4S2
Molecular Weight972.62 g/mol
Exact Mass969.00
IUPAC Name4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione
SMILESBrc1cccc(Br)n1.Brc1cccc(N2CCSCC2)n1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(N4CCSCC4)n3)CC(=O)NC1=O)C2
InChIInChI=1S/C25H24N4O4S.C9H11BrN2S.C5H3Br2N/c1-33-19-6-5-17-15-29(23(31)20(17)13-19)16-25(14-22(30)27-24(25)32)8-7-18-3-2-4-21(26-18)28-9-11-34-12-10-28;10-8-2-1-3-9(11-8)12-4-6-13-7-5-12;6-4-2-1-3-5(7)8-4/h2-6,13H,9-12,14-16H2,1H3,(H,27,30,32);1-3H,4-7H2;1-3H/t25-;;/m1../s1
InChIKeySZMDCOVGEIUQNO-KHZPMNTOSA-N
XLogP6.69
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.62
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of 4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione (CID 160980739) is 4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione is Brc1cccc(Br)n1.Brc1cccc(N2CCSCC2)n1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(N4CCSCC4)n3)CC(=O)NC1=O)C2.
What is the InChIKey of 4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione?
The InChIKey is SZMDCOVGEIUQNO-KHZPMNTOSA-N. The full InChI is InChI=1S/C25H24N4O4S.C9H11BrN2S.C5H3Br2N/c1-33-19-6-5-17-15-29(23(31)20(17)13-19)16-25(14-22(30)27-24(25)32)8-7-18-3-2-4-21(26-18)28-9-11-34-12-10-28;10-8-2-1-3-9(11-8)12-4-6-13-7-5-12;6-4-2-1-3-5(7)8-4/h2-6,13H,9-12,14-16H2,1H3,(H,27,30,32);1-3H,4-7H2;1-3H/t25-;;/m1../s1.
What are the key properties of 4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione?
4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione has a molecular weight of 972.62 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-pyridinyl)thiomorpholine;2,6-dibromopyridine;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(6-thiomorpholin-4-yl-2-pyridinyl)ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 160980739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).