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

C21H33N5O2S — CID 143185819

IUPAC3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde
SMILESCc1nc2sc(C=O)c(N)c2c(C)c1OCCN1CCN(CCCN(C)C)CC1
InChIInChI=1S/C21H33N5O2S/c1-15-18-19(22)17(14-27)29-21(18)23-16(2)20(15)28-13-12-26-10-8-25(9-11-26)7-5-6-24(3)4/h14H,5-13,22H2,1-4H3
InChIKeyUUPZJZHVUDEBLG-UHFFFAOYSA-N
MW419.60 g/mol
LogP2.26
Rot. Bonds9

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

3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde (PubChem CID 143185819) has the molecular formula C21H33N5O2S and a molecular weight of 419.60 g/mol. Its IUPAC name is 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde
PubChem CID143185819
Molecular FormulaC21H33N5O2S
Molecular Weight419.60 g/mol
Exact Mass419.24
IUPAC Name3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde
SMILESCc1nc2sc(C=O)c(N)c2c(C)c1OCCN1CCN(CCCN(C)C)CC1
InChIInChI=1S/C21H33N5O2S/c1-15-18-19(22)17(14-27)29-21(18)23-16(2)20(15)28-13-12-26-10-8-25(9-11-26)7-5-6-24(3)4/h14H,5-13,22H2,1-4H3
InChIKeyUUPZJZHVUDEBLG-UHFFFAOYSA-N
XLogP2.26
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde (CID 143185819) is 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde is Cc1nc2sc(C=O)c(N)c2c(C)c1OCCN1CCN(CCCN(C)C)CC1.
What is the InChIKey of 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is UUPZJZHVUDEBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S/c1-15-18-19(22)17(14-27)29-21(18)23-16(2)20(15)28-13-12-26-10-8-25(9-11-26)7-5-6-24(3)4/h14H,5-13,22H2,1-4H3.
What are the key properties of 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde?
3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 419.60 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 143185819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).