2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid

C21H25N3O5S — CID 122603158

IUPAC2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN(C)CCNC(=O)O)sc23)cc1OC
InChIInChI=1S/C21H25N3O5S/c1-23(8-7-22-21(26)27)11-14-10-15-19(30-14)16(12-24(2)20(15)25)13-5-6-17(28-3)18(9-13)29-4/h5-6,9-10,12,22H,7-8,11H2,1-4H3,(H,26,27)
InChIKeyODARFEHOUNWNIB-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.98
Rot. Bonds8

About 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid

2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid (PubChem CID 122603158) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid
PubChem CID122603158
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN(C)CCNC(=O)O)sc23)cc1OC
InChIInChI=1S/C21H25N3O5S/c1-23(8-7-22-21(26)27)11-14-10-15-19(30-14)16(12-24(2)20(15)25)13-5-6-17(28-3)18(9-13)29-4/h5-6,9-10,12,22H,7-8,11H2,1-4H3,(H,26,27)
InChIKeyODARFEHOUNWNIB-UHFFFAOYSA-N
XLogP2.98
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide
CID 74763673
4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 90156793
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)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide
CID 154670994
7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156217
7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 156817543
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-[(4-benzylsulfonylpiperazin-1-yl)methyl]-7-(3,4-dimethoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
CID 74763296
7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,5-dimethylthieno[3,2-c]pyridin-4-one
CID 156817535
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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid?
The IUPAC name of 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid (CID 122603158) is 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid?
The canonical SMILES for 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid is COc1ccc(-c2cn(C)c(=O)c3cc(CN(C)CCNC(=O)O)sc23)cc1OC.
What is the InChIKey of 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid?
The InChIKey is ODARFEHOUNWNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-23(8-7-22-21(26)27)11-14-10-15-19(30-14)16(12-24(2)20(15)25)13-5-6-17(28-3)18(9-13)29-4/h5-6,9-10,12,22H,7-8,11H2,1-4H3,(H,26,27).
What are the key properties of 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid?
2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid has a molecular weight of 431.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl-methylamino]ethylcarbamic acid is sourced from PubChem (CID 122603158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).