2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one

C28H31N3O5S2 — CID 74763296

IUPAC2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN4CCN(S(=O)(=O)Cc5ccccc5)CC4)sc23)cc1OC
InChIInChI=1S/C28H31N3O5S2/c1-29-18-24(21-9-10-25(35-2)26(15-21)36-3)27-23(28(29)32)16-22(37-27)17-30-11-13-31(14-12-30)38(33,34)19-20-7-5-4-6-8-20/h4-10,15-16,18H,11-14,17,19H2,1-3H3
InChIKeyJOHPYVAPRBCWOW-UHFFFAOYSA-N
MW553.71 g/mol
LogP3.93
Rot. Bonds8

About 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one

2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one (PubChem CID 74763296) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
PubChem CID74763296
Molecular FormulaC28H31N3O5S2
Molecular Weight553.71 g/mol
Exact Mass553.17
IUPAC Name2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN4CCN(S(=O)(=O)Cc5ccccc5)CC4)sc23)cc1OC
InChIInChI=1S/C28H31N3O5S2/c1-29-18-24(21-9-10-25(35-2)26(15-21)36-3)27-23(28(29)32)16-22(37-27)17-30-11-13-31(14-12-30)38(33,34)19-20-7-5-4-6-8-20/h4-10,15-16,18H,11-14,17,19H2,1-3H3
InChIKeyJOHPYVAPRBCWOW-UHFFFAOYSA-N
XLogP3.93
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
tert-butyl 4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 126660442
4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 90156793
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
7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 74763588
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
7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156217
tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 122603191
1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-2-carboxylic acid
CID 126640548
2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 126660611
methyl 1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-4-methoxypiperazine-2-carboxylate
CID 126660711
tert-butyl (2R)-2-butyl-4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 122603135

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one (CID 74763296) is 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one is COc1ccc(-c2cn(C)c(=O)c3cc(CN4CCN(S(=O)(=O)Cc5ccccc5)CC4)sc23)cc1OC.
What is the InChIKey of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one?
The InChIKey is JOHPYVAPRBCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-29-18-24(21-9-10-25(35-2)26(15-21)36-3)27-23(28(29)32)16-22(37-27)17-30-11-13-31(14-12-30)38(33,34)19-20-7-5-4-6-8-20/h4-10,15-16,18H,11-14,17,19H2,1-3H3.
What are the key properties of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one?
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one has a molecular weight of 553.71 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 74763296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).