2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one

C23H29N3O2S — CID 126660611

IUPAC2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
SMILESCCc1ccc(-c2cn(C)c(=O)c3cc(CN4CCCNCC4)sc23)cc1OC
InChIInChI=1S/C23H29N3O2S/c1-4-16-6-7-17(12-21(16)28-3)20-15-25(2)23(27)19-13-18(29-22(19)20)14-26-10-5-8-24-9-11-26/h6-7,12-13,15,24H,4-5,8-11,14H2,1-3H3
InChIKeyRKNJAXOYEBQRDQ-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.63
Rot. Bonds5

About 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one

2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one (PubChem CID 126660611) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
PubChem CID126660611
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one
SMILESCCc1ccc(-c2cn(C)c(=O)c3cc(CN4CCCNCC4)sc23)cc1OC
InChIInChI=1S/C23H29N3O2S/c1-4-16-6-7-17(12-21(16)28-3)20-15-25(2)23(27)19-13-18(29-22(19)20)14-26-10-5-8-24-9-11-26/h6-7,12-13,15,24H,4-5,8-11,14H2,1-3H3
InChIKeyRKNJAXOYEBQRDQ-UHFFFAOYSA-N
XLogP3.63
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one 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]-1,4-diazepane-1-carboxylate
CID 122603132
1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-2-carboxylic acid
CID 126640548
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
4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 90156793
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-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 90156217
7-(3-methoxy-2-methylphenyl)-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 74763588
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
methyl 1-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-4-methoxypiperazine-2-carboxylate
CID 126660711
N-[2-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methylamino]ethyl]methanesulfonamide
CID 74763673

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one (CID 126660611) is 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one is CCc1ccc(-c2cn(C)c(=O)c3cc(CN4CCCNCC4)sc23)cc1OC.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one?
The InChIKey is RKNJAXOYEBQRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-4-16-6-7-17(12-21(16)28-3)20-15-25(2)23(27)19-13-18(29-22(19)20)14-26-10-5-8-24-9-11-26/h6-7,12-13,15,24H,4-5,8-11,14H2,1-3H3.
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one?
2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one has a molecular weight of 411.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylmethyl)-7-(4-ethyl-3-methoxyphenyl)-5-methylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 126660611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).