[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone

C25H16O4S — CID 139404089

IUPAC[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2ccoc2O)cc1
InChIInChI=1S/C25H16O4S/c26-18-10-11-20-21(14-18)30-24(23(27)17-4-2-1-3-5-17)22(20)16-8-6-15(7-9-16)19-12-13-29-25(19)28/h1-14,26,28H
InChIKeyBWLSODMIJMVRDS-UHFFFAOYSA-N
MW412.47 g/mol
LogP6.47
Rot. Bonds4

About [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone

[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 139404089) has the molecular formula C25H16O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID139404089
Molecular FormulaC25H16O4S
Molecular Weight412.47 g/mol
Exact Mass412.08
IUPAC Name[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2ccoc2O)cc1
InChIInChI=1S/C25H16O4S/c26-18-10-11-20-21(14-18)30-24(23(27)17-4-2-1-3-5-17)22(20)16-8-6-15(7-9-16)19-12-13-29-25(19)28/h1-14,26,28H
InChIKeyBWLSODMIJMVRDS-UHFFFAOYSA-N
XLogP6.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone (CID 139404089) is [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone is O=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2ccoc2O)cc1.
What is the InChIKey of [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is BWLSODMIJMVRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O4S/c26-18-10-11-20-21(14-18)30-24(23(27)17-4-2-1-3-5-17)22(20)16-8-6-15(7-9-16)19-12-13-29-25(19)28/h1-14,26,28H.
What are the key properties of [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone?
[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 412.47 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 139404089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).