tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate

C27H35N3O5S — CID 122603132

IUPACtert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN4CCCN(C(=O)OC(C)(C)C)CC4)sc23)cc1OC
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(32)30-11-7-10-29(12-13-30)16-19-15-20-24(36-19)21(17-28(4)25(20)31)18-8-9-22(33-5)23(14-18)34-6/h8-9,14-15,17H,7,10-13,16H2,1-6H3
InChIKeyZUKNJEADPAJQFA-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 122603132) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate
PubChem CID122603132
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nametert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(CN4CCCN(C(=O)OC(C)(C)C)CC4)sc23)cc1OC
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(32)30-11-7-10-29(12-13-30)16-19-15-20-24(36-19)21(17-28(4)25(20)31)18-8-9-22(33-5)23(14-18)34-6/h8-9,14-15,17H,7,10-13,16H2,1-6H3
InChIKeyZUKNJEADPAJQFA-UHFFFAOYSA-N
XLogP4.73
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate is COc1ccc(-c2cn(C)c(=O)c3cc(CN4CCCN(C(=O)OC(C)(C)C)CC4)sc23)cc1OC.
What is the InChIKey of tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ZUKNJEADPAJQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(32)30-11-7-10-29(12-13-30)16-19-15-20-24(36-19)21(17-28(4)25(20)31)18-8-9-22(33-5)23(14-18)34-6/h8-9,14-15,17H,7,10-13,16H2,1-6H3.
What are the key properties of tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 122603132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).