(6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C27H26N2O3S — CID 135515215

IUPAC(6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccncc2)sc2cc(O)ccc12
InChIInChI=1S/C27H26N2O3S/c30-21-6-9-23-24(18-21)33-27(20-10-12-28-13-11-20)25(23)26(31)19-4-7-22(8-5-19)32-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2
InChIKeyNFNXPTWQUQEWLN-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.76
Rot. Bonds7

About (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

(6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 135515215) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name(6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID135515215
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name(6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccncc2)sc2cc(O)ccc12
InChIInChI=1S/C27H26N2O3S/c30-21-6-9-23-24(18-21)33-27(20-10-12-28-13-11-20)25(23)26(31)19-4-7-22(8-5-19)32-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2
InChIKeyNFNXPTWQUQEWLN-UHFFFAOYSA-N
XLogP5.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 135515215) is (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccncc2)sc2cc(O)ccc12.
What is the InChIKey of (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is NFNXPTWQUQEWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c30-21-6-9-23-24(18-21)33-27(20-10-12-28-13-11-20)25(23)26(31)19-4-7-22(8-5-19)32-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2.
What are the key properties of (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
(6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 458.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 135515215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).