7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine

C23H26ClN3OS — CID 166789299

IUPAC7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine
SMILESCCCc1cc2nccc(-c3cc(Cl)cc4c3OC(CN3CCNCC3)C4)c2s1
InChIInChI=1S/C23H26ClN3OS/c1-2-3-18-13-21-23(29-18)19(4-5-26-21)20-12-16(24)10-15-11-17(28-22(15)20)14-27-8-6-25-7-9-27/h4-5,10,12-13,17,25H,2-3,6-9,11,14H2,1H3
InChIKeyBFZUMFIUXJIWCC-UHFFFAOYSA-N
MW428.00 g/mol
LogP4.78
Rot. Bonds5

About 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine

7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine (PubChem CID 166789299) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine.

Molecular Properties

Compound Name7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine
PubChem CID166789299
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC Name7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine
SMILESCCCc1cc2nccc(-c3cc(Cl)cc4c3OC(CN3CCNCC3)C4)c2s1
InChIInChI=1S/C23H26ClN3OS/c1-2-3-18-13-21-23(29-18)19(4-5-26-21)20-12-16(24)10-15-11-17(28-22(15)20)14-27-8-6-25-7-9-27/h4-5,10,12-13,17,25H,2-3,6-9,11,14H2,1H3
InChIKeyBFZUMFIUXJIWCC-UHFFFAOYSA-N
XLogP4.78
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine?
The IUPAC name of 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine (CID 166789299) is 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine.
What is the SMILES notation for 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine?
The canonical SMILES for 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine is CCCc1cc2nccc(-c3cc(Cl)cc4c3OC(CN3CCNCC3)C4)c2s1.
What is the InChIKey of 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine?
The InChIKey is BFZUMFIUXJIWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS/c1-2-3-18-13-21-23(29-18)19(4-5-26-21)20-12-16(24)10-15-11-17(28-22(15)20)14-27-8-6-25-7-9-27/h4-5,10,12-13,17,25H,2-3,6-9,11,14H2,1H3.
What are the key properties of 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine?
7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine has a molecular weight of 428.00 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-propylthieno[3,2-b]pyridine is sourced from PubChem (CID 166789299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).