5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

C21H20N4O4S — CID 72983870

IUPAC5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)NC2CC(=O)N(c3ccc(N4CCOCC4=O)c(C)n3)C2)s1
InChIInChI=1S/C21H20N4O4S/c1-3-15-4-6-17(30-15)21(28)23-14-10-19(26)25(11-14)18-7-5-16(13(2)22-18)24-8-9-29-12-20(24)27/h1,4-7,14H,8-12H2,2H3,(H,23,28)
InChIKeyQZPMVGHKOZIUNO-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.33
Rot. Bonds4

About 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 72983870) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID72983870
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)NC2CC(=O)N(c3ccc(N4CCOCC4=O)c(C)n3)C2)s1
InChIInChI=1S/C21H20N4O4S/c1-3-15-4-6-17(30-15)21(28)23-14-10-19(26)25(11-14)18-7-5-16(13(2)22-18)24-8-9-29-12-20(24)27/h1,4-7,14H,8-12H2,2H3,(H,23,28)
InChIKeyQZPMVGHKOZIUNO-UHFFFAOYSA-N
XLogP1.33
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (CID 72983870) is 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is C#Cc1ccc(C(=O)NC2CC(=O)N(c3ccc(N4CCOCC4=O)c(C)n3)C2)s1.
What is the InChIKey of 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is QZPMVGHKOZIUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-3-15-4-6-17(30-15)21(28)23-14-10-19(26)25(11-14)18-7-5-16(13(2)22-18)24-8-9-29-12-20(24)27/h1,4-7,14H,8-12H2,2H3,(H,23,28).
What are the key properties of 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 72983870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).