N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

C28H24N2O3S — CID 11397211

IUPACN-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1O)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H24N2O3S/c31-25-18-20(28(33)30-16-7-6-12-26-24(30)15-17-34-26)13-14-23(25)29-27(32)22-11-5-4-10-21(22)19-8-2-1-3-9-19/h1-5,8-11,13-15,17-18,31H,6-7,12,16H2,(H,29,32)
InChIKeyVEPHBJSUUHDIPP-UHFFFAOYSA-N
MW468.58 g/mol
LogP6.36
Rot. Bonds4

About N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 11397211) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID11397211
Molecular FormulaC28H24N2O3S
Molecular Weight468.58 g/mol
Exact Mass468.15
IUPAC NameN-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1O)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H24N2O3S/c31-25-18-20(28(33)30-16-7-6-12-26-24(30)15-17-34-26)13-14-23(25)29-27(32)22-11-5-4-10-21(22)19-8-2-1-3-9-19/h1-5,8-11,13-15,17-18,31H,6-7,12,16H2,(H,29,32)
InChIKeyVEPHBJSUUHDIPP-UHFFFAOYSA-N
XLogP6.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (CID 11397211) is N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is VEPHBJSUUHDIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3S/c31-25-18-20(28(33)30-16-7-6-12-26-24(30)15-17-34-26)13-14-23(25)29-27(32)22-11-5-4-10-21(22)19-8-2-1-3-9-19/h1-5,8-11,13-15,17-18,31H,6-7,12,16H2,(H,29,32).
What are the key properties of N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 468.58 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11397211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).