4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid

C23H27N3O5S — CID 90156793

IUPAC4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN4CCN(C(=O)O)C(C)C4)sc23)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-14-11-25(7-8-26(14)23(28)29)12-16-10-17-21(32-16)18(13-24(2)22(17)27)15-5-6-19(30-3)20(9-15)31-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,28,29)
InChIKeyQNZCDBKKWZVISF-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.47
Rot. Bonds5

About 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid

4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 90156793) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID90156793
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN4CCN(C(=O)O)C(C)C4)sc23)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-14-11-25(7-8-26(14)23(28)29)12-16-10-17-21(32-16)18(13-24(2)22(17)27)15-5-6-19(30-3)20(9-15)31-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,28,29)
InChIKeyQNZCDBKKWZVISF-UHFFFAOYSA-N
XLogP3.47
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

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
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]-1,4-diazepane-1-carboxylate
CID 122603132
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 74763296
methyl 1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-4-methoxypiperazine-2-carboxylate
CID 126660711
1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-2-carboxylic acid
CID 126640548
7-(3,4-dimethoxyphenyl)-2-[[(3R)-3-ethyl-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 129168117
tert-butyl 4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 126660442
7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156369
tert-butyl (3S)-4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 122603147
tert-butyl 4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 122603206

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 90156793) is 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid is COc1ccc(-c2cn(C)c(=O)c3cc(CN4CCN(C(=O)O)C(C)C4)sc23)cc1OC.
What is the InChIKey of 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is QNZCDBKKWZVISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14-11-25(7-8-26(14)23(28)29)12-16-10-17-21(32-16)18(13-24(2)22(17)27)15-5-6-19(30-3)20(9-15)31-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,28,29).
What are the key properties of 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 90156793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).