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

C24H30N2O4S — CID 14156293

IUPAC[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3cc(SC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C24H30N2O4S/c1-16(27)30-23-21(17-6-8-19(29-4)9-7-17)15-18-14-20(31-5)10-11-22(18)26(24(23)28)13-12-25(2)3/h6-11,14,21,23H,12-13,15H2,1-5H3/t21-,23+/m0/s1
InChIKeyGAUREEYKZCJLSB-JTHBVZDNSA-N
MW442.58 g/mol
LogP3.58
Rot. Bonds7

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

[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 14156293) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID14156293
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3cc(SC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C24H30N2O4S/c1-16(27)30-23-21(17-6-8-19(29-4)9-7-17)15-18-14-20(31-5)10-11-22(18)26(24(23)28)13-12-25(2)3/h6-11,14,21,23H,12-13,15H2,1-5H3/t21-,23+/m0/s1
InChIKeyGAUREEYKZCJLSB-JTHBVZDNSA-N
XLogP3.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate with MolForge

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Related Compounds

Diltiazem
CID 39186
Diltiazem Hydrochloride
CID 62920
3-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
CID 3076
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1)
CID 214464
N-Demethyldiltiazem
CID 107891
L-(cis)-diltiazem
CID 198107
SQ-31765 free base
CID 130534
rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
CID 9872658
3-(Acetyloxy)-1-(2-(dimethylamino)ethyl)-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-6-(trifluromethyl)-2H-1-benzazepine-2-one
CID 10367173
[5-[2-(Dimethylamino)ethyl]-8-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 13754587
Acetic acid 7-chloro-1-(2-dimethylamino-ethyl)-4-(4-methoxy-phenyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156256
[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156275

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 14156293) is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc([C@@H]2Cc3cc(SC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is GAUREEYKZCJLSB-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-16(27)30-23-21(17-6-8-19(29-4)9-7-17)15-18-14-20(31-5)10-11-22(18)26(24(23)28)13-12-25(2)3/h6-11,14,21,23H,12-13,15H2,1-5H3/t21-,23+/m0/s1.
What are the key properties of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 442.58 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 14156293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).