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

C21H32N4O3S — CID 45376606

IUPACtert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(C)CC1
InChIInChI=1S/C21H32N4O3S/c1-13-15-16(22)18(20(26)28-21(3,4)5)29-19(15)23-14(2)17(13)27-12-11-25-9-7-24(6)8-10-25/h7-12,22H2,1-6H3
InChIKeyBVZHZLXAUNVUFU-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.08
Rot. Bonds5

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

tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45376606) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45376606
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Nametert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(C)CC1
InChIInChI=1S/C21H32N4O3S/c1-13-15-16(22)18(20(26)28-21(3,4)5)29-19(15)23-14(2)17(13)27-12-11-25-9-7-24(6)8-10-25/h7-12,22H2,1-6H3
InChIKeyBVZHZLXAUNVUFU-UHFFFAOYSA-N
XLogP3.08
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.08
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-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate (CID 45376606) is tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate is Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(C)CC1.
What is the InChIKey of tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is BVZHZLXAUNVUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-13-15-16(22)18(20(26)28-21(3,4)5)29-19(15)23-14(2)17(13)27-12-11-25-9-7-24(6)8-10-25/h7-12,22H2,1-6H3.
What are the key properties of tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate?
tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 3.08, 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-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45376606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).