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

C22H36N4O3S — CID 70899418

IUPACtert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2c(c(C)c1OCCN1CCCN(C)CC1)C(N)C(C(=O)OC(C)(C)C)S2
InChIInChI=1S/C22H36N4O3S/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/h17,19H,7-13,23H2,1-6H3
InChIKeyDFSWBQNVWLGTTN-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.53
Rot. Bonds5

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

tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate (PubChem CID 70899418) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2,3-dihydrothieno[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]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate
PubChem CID70899418
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Nametert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2c(c(C)c1OCCN1CCCN(C)CC1)C(N)C(C(=O)OC(C)(C)C)S2
InChIInChI=1S/C22H36N4O3S/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/h17,19H,7-13,23H2,1-6H3
InChIKeyDFSWBQNVWLGTTN-UHFFFAOYSA-N
XLogP2.53
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.53
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]-2,3-dihydrothieno[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]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate (CID 70899418) is tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2,3-dihydrothieno[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]-2,3-dihydrothieno[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]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate is Cc1nc2c(c(C)c1OCCN1CCCN(C)CC1)C(N)C(C(=O)OC(C)(C)C)S2.
What is the InChIKey of tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is DFSWBQNVWLGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/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/h17,19H,7-13,23H2,1-6H3.
What are the key properties of tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate?
tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 436.62 g/mol, XLogP of 2.53, 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]-2,3-dihydrothieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70899418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).