tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate

C22H34N4O3S — CID 45376603

IUPACtert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCCN(C)CC1
InChIInChI=1S/C22H34N4O3S/c1-14-16-17(23)19(21(27)29-22(3,4)5)30-20(16)24-15(2)18(14)28-13-12-26-9-7-8-25(6)10-11-26/h7-13,23H2,1-6H3
InChIKeyPPRXPTNIMVXDGL-UHFFFAOYSA-N
MW434.61 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate

tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45376603) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45376603
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Nametert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCCN(C)CC1
InChIInChI=1S/C22H34N4O3S/c1-14-16-17(23)19(21(27)29-22(3,4)5)30-20(16)24-15(2)18(14)28-13-12-26-9-7-8-25(6)10-11-26/h7-13,23H2,1-6H3
InChIKeyPPRXPTNIMVXDGL-UHFFFAOYSA-N
XLogP3.47
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate (CID 45376603) is tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate is Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCCN(C)CC1.
What is the InChIKey of tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is PPRXPTNIMVXDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-14-16-17(23)19(21(27)29-22(3,4)5)30-20(16)24-15(2)18(14)28-13-12-26-9-7-8-25(6)10-11-26/h7-13,23H2,1-6H3.
What are the key properties of tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate?
tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 434.61 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45376603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).