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

C27H31N5O4S2 — CID 90156382

IUPAC5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one
SMILESCC(Oc1cncc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)CC4C)sc23)c1)c1ccccn1
InChIInChI=1S/C27H31N5O4S2/c1-18-15-32(38(4,34)35)10-9-31(18)16-22-12-23-26(37-22)24(17-30(3)27(23)33)20-11-21(14-28-13-20)36-19(2)25-7-5-6-8-29-25/h5-8,11-14,17-19H,9-10,15-16H2,1-4H3
InChIKeyDRGLIDNTRNGOJV-UHFFFAOYSA-N
MW553.71 g/mol
LogP3.66
Rot. Bonds7

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

5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one (PubChem CID 90156382) has the molecular formula C27H31N5O4S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one
PubChem CID90156382
Molecular FormulaC27H31N5O4S2
Molecular Weight553.71 g/mol
Exact Mass553.18
IUPAC Name5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one
SMILESCC(Oc1cncc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)CC4C)sc23)c1)c1ccccn1
InChIInChI=1S/C27H31N5O4S2/c1-18-15-32(38(4,34)35)10-9-31(18)16-22-12-23-26(37-22)24(17-30(3)27(23)33)20-11-21(14-28-13-20)36-19(2)25-7-5-6-8-29-25/h5-8,11-14,17-19H,9-10,15-16H2,1-4H3
InChIKeyDRGLIDNTRNGOJV-UHFFFAOYSA-N
XLogP3.66
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one (CID 90156382) is 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one is CC(Oc1cncc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)CC4C)sc23)c1)c1ccccn1.
What is the InChIKey of 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is DRGLIDNTRNGOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S2/c1-18-15-32(38(4,34)35)10-9-31(18)16-22-12-23-26(37-22)24(17-30(3)27(23)33)20-11-21(14-28-13-20)36-19(2)25-7-5-6-8-29-25/h5-8,11-14,17-19H,9-10,15-16H2,1-4H3.
What are the key properties of 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one?
5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 553.71 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methyl-4-methylsulfonylpiperazin-1-yl)methyl]-7-[5-(1-pyridin-2-ylethoxy)-3-pyridinyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 90156382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).