N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide

C20H25N3O5S2 — CID 74763673

IUPACN-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CNCCNS(C)(=O)=O)sc23)cc1OC
InChIInChI=1S/C20H25N3O5S2/c1-23-12-16(13-5-6-17(27-2)18(9-13)28-3)19-15(20(23)24)10-14(29-19)11-21-7-8-22-30(4,25)26/h5-6,9-10,12,21-22H,7-8,11H2,1-4H3
InChIKeySMVHNEADENMQJL-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.92
Rot. Bonds9

About N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide

N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide (PubChem CID 74763673) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide
PubChem CID74763673
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameN-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CNCCNS(C)(=O)=O)sc23)cc1OC
InChIInChI=1S/C20H25N3O5S2/c1-23-12-16(13-5-6-17(27-2)18(9-13)28-3)19-15(20(23)24)10-14(29-19)11-21-7-8-22-30(4,25)26/h5-6,9-10,12,21-22H,7-8,11H2,1-4H3
InChIKeySMVHNEADENMQJL-UHFFFAOYSA-N
XLogP1.92
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid
CID 122603158
7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156217
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 74763296
7-(3,4-dimethoxyphenyl)-5-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156369
7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide
CID 154670994
methyl 1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-4-methoxypiperazine-2-carboxylate
CID 126660711
4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 90156793
1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-2-carboxylic acid
CID 126640548
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
tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 122603191
2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 126660611

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide (CID 74763673) is N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide is COc1ccc(-c2cn(C)c(=O)c3cc(CNCCNS(C)(=O)=O)sc23)cc1OC.
What is the InChIKey of N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide?
The InChIKey is SMVHNEADENMQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-23-12-16(13-5-6-17(27-2)18(9-13)28-3)19-15(20(23)24)10-14(29-19)11-21-7-8-22-30(4,25)26/h5-6,9-10,12,21-22H,7-8,11H2,1-4H3.
What are the key properties of N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide?
N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide has a molecular weight of 451.57 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 74763673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).