S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate

C24H27F3N2O3S — CID 14277614

IUPACS-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate
SMILESCOc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2SC(C)=O)cc1
InChIInChI=1S/C24H27F3N2O3S/c1-15(30)33-22-20(16-5-8-19(32-4)9-6-16)14-17-13-18(24(25,26)27)7-10-21(17)29(23(22)31)12-11-28(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3/t20-,22+/m0/s1
InChIKeyDXXOSEVEVUWTFG-RBBKRZOGSA-N
MW480.55 g/mol
LogP4.60
Rot. Bonds6

About S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate

S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate (PubChem CID 14277614) has the molecular formula C24H27F3N2O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate
PubChem CID14277614
Molecular FormulaC24H27F3N2O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC NameS-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate
SMILESCOc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2SC(C)=O)cc1
InChIInChI=1S/C24H27F3N2O3S/c1-15(30)33-22-20(16-5-8-19(32-4)9-6-16)14-17-13-18(24(25,26)27)7-10-21(17)29(23(22)31)12-11-28(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3/t20-,22+/m0/s1
InChIKeyDXXOSEVEVUWTFG-RBBKRZOGSA-N
XLogP4.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate?
The IUPAC name of S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate (CID 14277614) is S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate?
The canonical SMILES for S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate is COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2SC(C)=O)cc1.
What is the InChIKey of S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate?
The InChIKey is DXXOSEVEVUWTFG-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H27F3N2O3S/c1-15(30)33-22-20(16-5-8-19(32-4)9-6-16)14-17-13-18(24(25,26)27)7-10-21(17)29(23(22)31)12-11-28(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3/t20-,22+/m0/s1.
What are the key properties of S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate?
S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate has a molecular weight of 480.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate is sourced from PubChem (CID 14277614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).