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

C15H18N2O2S — CID 42534154

IUPAC2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CS[C@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C15H18N2O2S/c1-2-9-16-14(18)10-20-13-8-7-11-5-3-4-6-12(11)17-15(13)19/h2-6,13H,1,7-10H2,(H,16,18)(H,17,19)/t13-/m0/s1
InChIKeyQDMJRXLQXBQTHM-ZDUSSCGKSA-N
MW290.39 g/mol
LogP1.98
Rot. Bonds5

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

2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 42534154) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID42534154
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CS[C@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C15H18N2O2S/c1-2-9-16-14(18)10-20-13-8-7-11-5-3-4-6-12(11)17-15(13)19/h2-6,13H,1,7-10H2,(H,16,18)(H,17,19)/t13-/m0/s1
InChIKeyQDMJRXLQXBQTHM-ZDUSSCGKSA-N
XLogP1.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-prop-2-enylacetamide?
The IUPAC name of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 42534154) is 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CS[C@H]1CCc2ccccc2NC1=O.
What is the InChIKey of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is QDMJRXLQXBQTHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-9-16-14(18)10-20-13-8-7-11-5-3-4-6-12(11)17-15(13)19/h2-6,13H,1,7-10H2,(H,16,18)(H,17,19)/t13-/m0/s1.
What are the key properties of 2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 290.39 g/mol, XLogP of 1.98, 5 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-prop-2-enylacetamide is sourced from PubChem (CID 42534154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).