5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one

C20H24N4O4S2 — CID 122603131

IUPAC5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one
SMILESCC1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cc[nH]c(=O)c3)c2s1
InChIInChI=1S/C20H24N4O4S2/c1-13-10-24(30(3,27)28)7-6-23(13)11-15-9-16-19(29-15)17(12-22(2)20(16)26)14-4-5-21-18(25)8-14/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,21,25)
InChIKeyMNTIUDJPGNJCAV-UHFFFAOYSA-N
MW448.57 g/mol
LogP1.42
Rot. Bonds4

About 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one

5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one (PubChem CID 122603131) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one
PubChem CID122603131
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one
SMILESCC1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cc[nH]c(=O)c3)c2s1
InChIInChI=1S/C20H24N4O4S2/c1-13-10-24(30(3,27)28)7-6-23(13)11-15-9-16-19(29-15)17(12-22(2)20(16)26)14-4-5-21-18(25)8-14/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,21,25)
InChIKeyMNTIUDJPGNJCAV-UHFFFAOYSA-N
XLogP1.42
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one (CID 122603131) is 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one is CC1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cc[nH]c(=O)c3)c2s1.
What is the InChIKey of 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one?
The InChIKey is MNTIUDJPGNJCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-13-10-24(30(3,27)28)7-6-23(13)11-15-9-16-19(29-15)17(12-22(2)20(16)26)14-4-5-21-18(25)8-14/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,21,25).
What are the key properties of 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one?
5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one has a molecular weight of 448.57 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-(2-oxo-1H-pyridin-4-yl)thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 122603131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).