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

C25H17NO3S — CID 139403880

IUPAC[3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
SMILESNc1cocc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H17NO3S/c26-21-14-29-13-20(21)15-6-8-16(9-7-15)23-19-11-10-18(27)12-22(19)30-25(23)24(28)17-4-2-1-3-5-17/h1-14,27H,26H2
InChIKeyBTEHWENGOLBOLN-UHFFFAOYSA-N
MW411.48 g/mol
LogP6.35
Rot. Bonds4

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

[3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 139403880) has the molecular formula C25H17NO3S and a molecular weight of 411.48 g/mol. Its IUPAC name is [3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID139403880
Molecular FormulaC25H17NO3S
Molecular Weight411.48 g/mol
Exact Mass411.09
IUPAC Name[3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
SMILESNc1cocc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H17NO3S/c26-21-14-29-13-20(21)15-6-8-16(9-7-15)23-19-11-10-18(27)12-22(19)30-25(23)24(28)17-4-2-1-3-5-17/h1-14,27H,26H2
InChIKeyBTEHWENGOLBOLN-UHFFFAOYSA-N
XLogP6.35
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (CID 139403880) is [3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is Nc1cocc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of [3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is BTEHWENGOLBOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO3S/c26-21-14-29-13-20(21)15-6-8-16(9-7-15)23-19-11-10-18(27)12-22(19)30-25(23)24(28)17-4-2-1-3-5-17/h1-14,27H,26H2.
What are the key properties of [3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
[3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 411.48 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 139403880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).