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

C25H33N3O5S2 — CID 129168117

IUPAC7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCC[C@]1(C)CN(Cc2cc3c(=O)n(C)cc(-c4ccc(OC)c(OC)c4)c3s2)CCN1S(C)(=O)=O
InChIInChI=1S/C25H33N3O5S2/c1-7-25(2)16-27(10-11-28(25)35(6,30)31)14-18-13-19-23(34-18)20(15-26(3)24(19)29)17-8-9-21(32-4)22(12-17)33-5/h8-9,12-13,15H,7,10-11,14,16H2,1-6H3/t25-/m1/s1
InChIKeyMHGDHKVXVSGEGN-RUZDIDTESA-N
MW519.69 g/mol
LogP3.53
Rot. Bonds7

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

7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one (PubChem CID 129168117) has the molecular formula C25H33N3O5S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one
PubChem CID129168117
Molecular FormulaC25H33N3O5S2
Molecular Weight519.69 g/mol
Exact Mass519.19
IUPAC Name7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCC[C@]1(C)CN(Cc2cc3c(=O)n(C)cc(-c4ccc(OC)c(OC)c4)c3s2)CCN1S(C)(=O)=O
InChIInChI=1S/C25H33N3O5S2/c1-7-25(2)16-27(10-11-28(25)35(6,30)31)14-18-13-19-23(34-18)20(15-26(3)24(19)29)17-8-9-21(32-4)22(12-17)33-5/h8-9,12-13,15H,7,10-11,14,16H2,1-6H3/t25-/m1/s1
InChIKeyMHGDHKVXVSGEGN-RUZDIDTESA-N
XLogP3.53
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.53
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
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 74763296
4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 90156793
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]-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
7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 74763588
2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 126660611
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
methyl 1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-4-methoxypiperazine-2-carboxylate
CID 126660711

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 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) is 7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one is CC[C@]1(C)CN(Cc2cc3c(=O)n(C)cc(-c4ccc(OC)c(OC)c4)c3s2)CCN1S(C)(=O)=O.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one?
The InChIKey is MHGDHKVXVSGEGN-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33N3O5S2/c1-7-25(2)16-27(10-11-28(25)35(6,30)31)14-18-13-19-23(34-18)20(15-26(3)24(19)29)17-8-9-21(32-4)22(12-17)33-5/h8-9,12-13,15H,7,10-11,14,16H2,1-6H3/t25-/m1/s1.
What are the key properties of 7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one?
7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one has a molecular weight of 519.69 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 129168117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).