2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C20H22N2O2S — CID 42234722

IUPAC2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CS[C@H]1CCc2ccccc2NC1=O)NCCc1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-19(21-13-12-15-6-2-1-3-7-15)14-25-18-11-10-16-8-4-5-9-17(16)22-20(18)24/h1-9,18H,10-14H2,(H,21,23)(H,22,24)/t18-/m0/s1
InChIKeyQFEXBFVAQKDNMP-SFHVURJKSA-N
MW354.48 g/mol
LogP3.03
Rot. Bonds6

About 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 42234722) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID42234722
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CS[C@H]1CCc2ccccc2NC1=O)NCCc1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-19(21-13-12-15-6-2-1-3-7-15)14-25-18-11-10-16-8-4-5-9-17(16)22-20(18)24/h1-9,18H,10-14H2,(H,21,23)(H,22,24)/t18-/m0/s1
InChIKeyQFEXBFVAQKDNMP-SFHVURJKSA-N
XLogP3.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 42234722) is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CS[C@H]1CCc2ccccc2NC1=O)NCCc1ccccc1.
What is the InChIKey of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is QFEXBFVAQKDNMP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-19(21-13-12-15-6-2-1-3-7-15)14-25-18-11-10-16-8-4-5-9-17(16)22-20(18)24/h1-9,18H,10-14H2,(H,21,23)(H,22,24)/t18-/m0/s1.
What are the key properties of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 42234722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).