N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

C33H26N2O2S — CID 23101433

IUPACN-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(Nc1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C33H26N2O2S/c36-32(35-30-11-5-3-8-24(30)14-15-25-9-4-6-12-31(25)35)22-38-29-19-17-28(18-20-29)34-33(37)27-16-13-23-7-1-2-10-26(23)21-27/h1-13,16-21H,14-15,22H2,(H,34,37)
InChIKeySVJKZPHMGZLXPZ-UHFFFAOYSA-N
MW514.65 g/mol
LogP7.65
Rot. Bonds5

About N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 23101433) has the molecular formula C33H26N2O2S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID23101433
Molecular FormulaC33H26N2O2S
Molecular Weight514.65 g/mol
Exact Mass514.17
IUPAC NameN-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(Nc1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C33H26N2O2S/c36-32(35-30-11-5-3-8-24(30)14-15-25-9-4-6-12-31(25)35)22-38-29-19-17-28(18-20-29)34-33(37)27-16-13-23-7-1-2-10-26(23)21-27/h1-13,16-21H,14-15,22H2,(H,34,37)
InChIKeySVJKZPHMGZLXPZ-UHFFFAOYSA-N
XLogP7.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 23101433) is N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is O=C(Nc1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is SVJKZPHMGZLXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O2S/c36-32(35-30-11-5-3-8-24(30)14-15-25-9-4-6-12-31(25)35)22-38-29-19-17-28(18-20-29)34-33(37)27-16-13-23-7-1-2-10-26(23)21-27/h1-13,16-21H,14-15,22H2,(H,34,37).
What are the key properties of N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 23101433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).