2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide

C21H25N5O4S2 — CID 3238496

IUPAC2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)n1
InChIInChI=1S/C21H25N5O4S2/c1-13-7-9-26(10-8-13)32(29,30)19-15(3)31-20-18(19)21(28)25(12-22-20)11-17(27)24-16-6-4-5-14(2)23-16/h4-6,12-13H,7-11H2,1-3H3,(H,23,24,27)
InChIKeySIJQYQPGZVJLJZ-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.53
Rot. Bonds5

About 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide

2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 3238496) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID3238496
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)n1
InChIInChI=1S/C21H25N5O4S2/c1-13-7-9-26(10-8-13)32(29,30)19-15(3)31-20-18(19)21(28)25(12-22-20)11-17(27)24-16-6-4-5-14(2)23-16/h4-6,12-13H,7-11H2,1-3H3,(H,23,24,27)
InChIKeySIJQYQPGZVJLJZ-UHFFFAOYSA-N
XLogP2.53
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide (CID 3238496) is 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide is Cc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)n1.
What is the InChIKey of 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is SIJQYQPGZVJLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-13-7-9-26(10-8-13)32(29,30)19-15(3)31-20-18(19)21(28)25(12-22-20)11-17(27)24-16-6-4-5-14(2)23-16/h4-6,12-13H,7-11H2,1-3H3,(H,23,24,27).
What are the key properties of 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide?
2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 475.60 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 3238496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).