[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C28H29NO4S — CID 15788490

IUPAC[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C28H29NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,26,28,30-31H,1-3,14-17H2/t26-,28-/m1/s1
InChIKeyIKZMTNSYXDOFJH-IXCJQBJRSA-N
MW475.61 g/mol
LogP5.78
Rot. Bonds7

About [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 15788490) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID15788490
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Name[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C28H29NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,26,28,30-31H,1-3,14-17H2/t26-,28-/m1/s1
InChIKeyIKZMTNSYXDOFJH-IXCJQBJRSA-N
XLogP5.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 15788490) is [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1c2ccc(O)cc2S[C@@H]1c1ccc(O)cc1.
What is the InChIKey of [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is IKZMTNSYXDOFJH-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H29NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,26,28,30-31H,1-3,14-17H2/t26-,28-/m1/s1.
What are the key properties of [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 475.61 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 15788490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).