tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate

C26H33N5O4S — CID 152632199

IUPACtert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(O)c3)sc2n1
InChIInChI=1S/C26H33N5O4S/c1-16-5-7-18-21(27)22(36-24(18)29-16)23(33)28-10-9-17-6-8-19(20(32)15-17)30-11-13-31(14-12-30)25(34)35-26(2,3)4/h5-8,15,32H,9-14,27H2,1-4H3,(H,28,33)
InChIKeyZDTPMVNVQATUHT-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate (PubChem CID 152632199) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate
PubChem CID152632199
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Nametert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(O)c3)sc2n1
InChIInChI=1S/C26H33N5O4S/c1-16-5-7-18-21(27)22(36-24(18)29-16)23(33)28-10-9-17-6-8-19(20(32)15-17)30-11-13-31(14-12-30)25(34)35-26(2,3)4/h5-8,15,32H,9-14,27H2,1-4H3,(H,28,33)
InChIKeyZDTPMVNVQATUHT-UHFFFAOYSA-N
XLogP3.92
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate (CID 152632199) is tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(O)c3)sc2n1.
What is the InChIKey of tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate?
The InChIKey is ZDTPMVNVQATUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-16-5-7-18-21(27)22(36-24(18)29-16)23(33)28-10-9-17-6-8-19(20(32)15-17)30-11-13-31(14-12-30)25(34)35-26(2,3)4/h5-8,15,32H,9-14,27H2,1-4H3,(H,28,33).
What are the key properties of tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 152632199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).