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

C28H24N2O2S — CID 139710002

IUPAC4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H24N2O2S/c31-27(22-11-9-21(10-12-22)20-6-2-1-3-7-20)29-24-15-13-23(14-16-24)28(32)30-18-5-4-8-26-25(30)17-19-33-26/h1-3,6-7,9-17,19H,4-5,8,18H2,(H,29,31)
InChIKeyWNNKRLXYEFTPIY-UHFFFAOYSA-N
MW452.58 g/mol
LogP6.65
Rot. Bonds4

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

4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (PubChem CID 139710002) has the molecular formula C28H24N2O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
PubChem CID139710002
Molecular FormulaC28H24N2O2S
Molecular Weight452.58 g/mol
Exact Mass452.16
IUPAC Name4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H24N2O2S/c31-27(22-11-9-21(10-12-22)20-6-2-1-3-7-20)29-24-15-13-23(14-16-24)28(32)30-18-5-4-8-26-25(30)17-19-33-26/h1-3,6-7,9-17,19H,4-5,8,18H2,(H,29,31)
InChIKeyWNNKRLXYEFTPIY-UHFFFAOYSA-N
XLogP6.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The IUPAC name of 4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (CID 139710002) is 4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.
What is the SMILES notation for 4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The canonical SMILES for 4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The InChIKey is WNNKRLXYEFTPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2S/c31-27(22-11-9-21(10-12-22)20-6-2-1-3-7-20)29-24-15-13-23(14-16-24)28(32)30-18-5-4-8-26-25(30)17-19-33-26/h1-3,6-7,9-17,19H,4-5,8,18H2,(H,29,31).
What are the key properties of 4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide has a molecular weight of 452.58 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 139710002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).