(4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone

C21H13N3O3S — CID 3036038

IUPAC(4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILES[N-]=[N+]=Nc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C21H13N3O3S/c22-24-23-14-5-1-12(2-6-14)20(27)19-17-10-9-16(26)11-18(17)28-21(19)13-3-7-15(25)8-4-13/h1-11,25-26H
InChIKeyXBMPLXNNPNMNRV-UHFFFAOYSA-N
MW387.42 g/mol
LogP6.15
Rot. Bonds4

About (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone

(4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 3036038) has the molecular formula C21H13N3O3S and a molecular weight of 387.42 g/mol. Its IUPAC name is (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID3036038
Molecular FormulaC21H13N3O3S
Molecular Weight387.42 g/mol
Exact Mass387.07
IUPAC Name(4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
SMILES[N-]=[N+]=Nc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C21H13N3O3S/c22-24-23-14-5-1-12(2-6-14)20(27)19-17-10-9-16(26)11-18(17)28-21(19)13-3-7-15(25)8-4-13/h1-11,25-26H
InChIKeyXBMPLXNNPNMNRV-UHFFFAOYSA-N
XLogP6.15
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (CID 3036038) is (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is [N-]=[N+]=Nc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is XBMPLXNNPNMNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3S/c22-24-23-14-5-1-12(2-6-14)20(27)19-17-10-9-16(26)11-18(17)28-21(19)13-3-7-15(25)8-4-13/h1-11,25-26H.
What are the key properties of (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?
(4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 387.42 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azidophenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 3036038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).