tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C23H36N4O4S — CID 45376477

IUPACtert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOCCN1CCN(CCOc2c(C)nc3sc(C(=O)OC(C)(C)C)c(N)c3c2C)CC1
InChIInChI=1S/C23H36N4O4S/c1-15-17-18(24)20(22(28)31-23(3,4)5)32-21(17)25-16(2)19(15)30-14-12-27-9-7-26(8-10-27)11-13-29-6/h7-14,24H2,1-6H3
InChIKeyNHQCFBBKYBODDB-UHFFFAOYSA-N
MW464.63 g/mol
LogP3.09
Rot. Bonds8

About tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45376477) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID45376477
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC Nametert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOCCN1CCN(CCOc2c(C)nc3sc(C(=O)OC(C)(C)C)c(N)c3c2C)CC1
InChIInChI=1S/C23H36N4O4S/c1-15-17-18(24)20(22(28)31-23(3,4)5)32-21(17)25-16(2)19(15)30-14-12-27-9-7-26(8-10-27)11-13-29-6/h7-14,24H2,1-6H3
InChIKeyNHQCFBBKYBODDB-UHFFFAOYSA-N
XLogP3.09
TPSA90.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 45376477) is tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is COCCN1CCN(CCOc2c(C)nc3sc(C(=O)OC(C)(C)C)c(N)c3c2C)CC1.
What is the InChIKey of tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NHQCFBBKYBODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-15-17-18(24)20(22(28)31-23(3,4)5)32-21(17)25-16(2)19(15)30-14-12-27-9-7-26(8-10-27)11-13-29-6/h7-14,24H2,1-6H3.
What are the key properties of tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45376477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).