tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone

C25H36N4O5S — CID 143185869

IUPACtert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCCC1.Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OC(=O)N1CCCC1
InChIInChI=1S/C19H25N3O4S.C6H11NO/c1-10-12-13(20)15(17(23)26-19(3,4)5)27-16(12)21-11(2)14(10)25-18(24)22-8-6-7-9-22;1-6(8)7-4-2-3-5-7/h6-9,20H2,1-5H3;2-5H2,1H3
InChIKeyLZZSVTIVCQGHPE-UHFFFAOYSA-N
MW504.65 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone

tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone (PubChem CID 143185869) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Nametert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone
PubChem CID143185869
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC Nametert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCCC1.Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OC(=O)N1CCCC1
InChIInChI=1S/C19H25N3O4S.C6H11NO/c1-10-12-13(20)15(17(23)26-19(3,4)5)27-16(12)21-11(2)14(10)25-18(24)22-8-6-7-9-22;1-6(8)7-4-2-3-5-7/h6-9,20H2,1-5H3;2-5H2,1H3
InChIKeyLZZSVTIVCQGHPE-UHFFFAOYSA-N
XLogP4.67
TPSA115.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 3-amino-5-methoxy-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 155535717
Tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)-thieno[2,3-b]pyridine-2-carboxylate
CID 11632543
[3-Amino-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]thieno[2,3-b]pyridin-5-yl] morpholine-4-carboxylate
CID 11697157
Tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 45376477
Tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-yl-ethoxy)-thieno[2,3-b]pyridine-2-carboxylate
CID 45376602
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
Tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 45376604
Tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carboxylate
CID 45376605
Tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carboxylate
CID 45376606
Tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 45376607
Tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 45376735
Tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 45376736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone?
The IUPAC name of tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone (CID 143185869) is tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone.
What is the SMILES notation for tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone?
The canonical SMILES for tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone is CC(=O)N1CCCC1.Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OC(=O)N1CCCC1.
What is the InChIKey of tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone?
The InChIKey is LZZSVTIVCQGHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S.C6H11NO/c1-10-12-13(20)15(17(23)26-19(3,4)5)27-16(12)21-11(2)14(10)25-18(24)22-8-6-7-9-22;1-6(8)7-4-2-3-5-7/h6-9,20H2,1-5H3;2-5H2,1H3.
What are the key properties of tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone?
tert-butyl 3-amino-4,6-dimethyl-5-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone has a molecular weight of 504.65 g/mol, XLogP of 4.67, 2 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-(pyrrolidine-1-carbonyloxy)thieno[2,3-b]pyridine-2-carboxylate;1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 143185869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).