tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C21H34N4O3S — CID 45376735

IUPACtert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)CCN(C)C
InChIInChI=1S/C21H34N4O3S/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(8)10-9-24(6)7/h9-12,22H2,1-8H3
InChIKeyJZUMBIOMRRIUKV-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.32
Rot. Bonds8

About tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45376735) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID45376735
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Nametert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)CCN(C)C
InChIInChI=1S/C21H34N4O3S/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(8)10-9-24(6)7/h9-12,22H2,1-8H3
InChIKeyJZUMBIOMRRIUKV-UHFFFAOYSA-N
XLogP3.32
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.32
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-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 45376735) is tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)CCN(C)C.
What is the InChIKey of tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is JZUMBIOMRRIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/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(8)10-9-24(6)7/h9-12,22H2,1-8H3.
What are the key properties of tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 422.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45376735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).