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

C25H41N5O3S — CID 45376604

IUPACtert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(CCCN(C)C)CC1
InChIInChI=1S/C25H41N5O3S/c1-17-19-20(26)22(24(31)33-25(3,4)5)34-23(19)27-18(2)21(17)32-16-15-30-13-11-29(12-14-30)10-8-9-28(6)7/h8-16,26H2,1-7H3
InChIKeyKWGNDUZBZVLMKR-UHFFFAOYSA-N
MW491.70 g/mol
LogP3.40
Rot. Bonds9

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

tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45376604) has the molecular formula C25H41N5O3S and a molecular weight of 491.70 g/mol. Its IUPAC name is tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID45376604
Molecular FormulaC25H41N5O3S
Molecular Weight491.70 g/mol
Exact Mass491.29
IUPAC Nametert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(CCCN(C)C)CC1
InChIInChI=1S/C25H41N5O3S/c1-17-19-20(26)22(24(31)33-25(3,4)5)34-23(19)27-18(2)21(17)32-16-15-30-13-11-29(12-14-30)10-8-9-28(6)7/h8-16,26H2,1-7H3
InChIKeyKWGNDUZBZVLMKR-UHFFFAOYSA-N
XLogP3.40
TPSA84.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 53.40
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-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 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) is tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(CCCN(C)C)CC1.
What is the InChIKey of tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is KWGNDUZBZVLMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O3S/c1-17-19-20(26)22(24(31)33-25(3,4)5)34-23(19)27-18(2)21(17)32-16-15-30-13-11-29(12-14-30)10-8-9-28(6)7/h8-16,26H2,1-7H3.
What are the key properties of tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 491.70 g/mol, XLogP of 3.40, 9 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-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45376604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).