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

C23H29N3O5S2 — CID 90156369

IUPAC7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
SMILESCCn1cc(-c2ccc(OC)c(OC)c2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIInChI=1S/C23H29N3O5S2/c1-5-25-15-19(16-6-7-20(30-2)21(12-16)31-3)22-18(23(25)27)13-17(32-22)14-24-8-10-26(11-9-24)33(4,28)29/h6-7,12-13,15H,5,8-11,14H2,1-4H3
InChIKeyHUBCLCFJRKIIEH-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.84
Rot. Bonds7

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

7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one (PubChem CID 90156369) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
PubChem CID90156369
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
SMILESCCn1cc(-c2ccc(OC)c(OC)c2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIInChI=1S/C23H29N3O5S2/c1-5-25-15-19(16-6-7-20(30-2)21(12-16)31-3)22-18(23(25)27)13-17(32-22)14-24-8-10-26(11-9-24)33(4,28)29/h6-7,12-13,15H,5,8-11,14H2,1-4H3
InChIKeyHUBCLCFJRKIIEH-UHFFFAOYSA-N
XLogP2.84
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 74763296
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
4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 90156793
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
2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 126660611
7-bromo-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156500
N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide
CID 74763673
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)-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
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 7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one (CID 90156369) is 7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one is CCn1cc(-c2ccc(OC)c(OC)c2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2c1=O.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is HUBCLCFJRKIIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-5-25-15-19(16-6-7-20(30-2)21(12-16)31-3)22-18(23(25)27)13-17(32-22)14-24-8-10-26(11-9-24)33(4,28)29/h6-7,12-13,15H,5,8-11,14H2,1-4H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one?
7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 491.64 g/mol, XLogP of 2.84, 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)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 90156369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).