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

C18H27N3O3S — CID 45376607

IUPACtert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)C
InChIInChI=1S/C18H27N3O3S/c1-10-12-13(19)15(17(22)24-18(3,4)5)25-16(12)20-11(2)14(10)23-9-8-21(6)7/h8-9,19H2,1-7H3
InChIKeyZHJMTGKRVGQJFH-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.39
Rot. Bonds5

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

tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45376607) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID45376607
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Nametert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)C
InChIInChI=1S/C18H27N3O3S/c1-10-12-13(19)15(17(22)24-18(3,4)5)25-16(12)20-11(2)14(10)23-9-8-21(6)7/h8-9,19H2,1-7H3
InChIKeyZHJMTGKRVGQJFH-UHFFFAOYSA-N
XLogP3.39
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 45376607) is tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)C.
What is the InChIKey of tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZHJMTGKRVGQJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-10-12-13(19)15(17(22)24-18(3,4)5)25-16(12)20-11(2)14(10)23-9-8-21(6)7/h8-9,19H2,1-7H3.
What are the key properties of tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 365.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45376607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).