N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide

C26H38N4O5S2 — CID 131954037

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide (PubChem CID 131954037) has the molecular formula C26H38N4O5S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide
• PubChem CID: 131954037
• Molecular Formula: C26H38N4O5S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.23
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide
• SMILES: CCN(c1sc(C2CCN(S(C)(=O)=O)C2)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
• InChI: InChI=1S/C26H38N4O5S2/c1-6-30(20-8-11-35-12-9-20)26-18(4)22(23(36-26)19-7-10-29(15-19)37(5,33)34)25(32)27-14-21-16(2)13-17(3)28-24(21)31/h13,19-21H,6-12,14-15H2,1-5H3,(H,27,32)
• InChIKey: IMHYQEUSECSATB-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide (CID 131954037) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide is CCN(c1sc(C2CCN(S(C)(=O)=O)C2)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide?

The InChIKey is IMHYQEUSECSATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S2/c1-6-30(20-8-11-35-12-9-20)26-18(4)22(23(36-26)19-7-10-29(15-19)37(5,33)34)25(32)27-14-21-16(2)13-17(3)28-24(21)31/h13,19-21H,6-12,14-15H2,1-5H3,(H,27,32).

What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide?

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide has a molecular weight of 550.75 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpyrrolidin-3-yl)thiophene-3-carboxamide is sourced from PubChem (CID 131954037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).