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

C22H27N3O4S2 — CID 74763588

IUPAC7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
SMILESCOc1cccc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)c1C
InChIInChI=1S/C22H27N3O4S2/c1-15-17(6-5-7-20(15)29-3)19-14-23(2)22(26)18-12-16(30-21(18)19)13-24-8-10-25(11-9-24)31(4,27)28/h5-7,12,14H,8-11,13H2,1-4H3
InChIKeyOWKHXEFKMJQDQC-UHFFFAOYSA-N
MW461.61 g/mol
LogP2.66
Rot. Bonds5

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

7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one (PubChem CID 74763588) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
PubChem CID74763588
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
SMILESCOc1cccc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)c1C
InChIInChI=1S/C22H27N3O4S2/c1-15-17(6-5-7-20(15)29-3)19-14-23(2)22(26)18-12-16(30-21(18)19)13-24-8-10-25(11-9-24)31(4,27)28/h5-7,12,14H,8-11,13H2,1-4H3
InChIKeyOWKHXEFKMJQDQC-UHFFFAOYSA-N
XLogP2.66
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156369
7-bromo-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156500
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 74763296
7-(5-hydroxy-3-pyridinyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 74763014
7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 129168117
2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 126660611
tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate
CID 122603132
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
tert-butyl 4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 126660442
N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide
CID 74763673
tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 122603191
7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156217

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one (CID 74763588) is 7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one is COc1cccc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)c1C.
What is the InChIKey of 7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is OWKHXEFKMJQDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-15-17(6-5-7-20(15)29-3)19-14-23(2)22(26)18-12-16(30-21(18)19)13-24-8-10-25(11-9-24)31(4,27)28/h5-7,12,14H,8-11,13H2,1-4H3.
What are the key properties of 7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one?
7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 461.61 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 74763588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).