methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate

C20H18ClNO3S — CID 146727945

IUPACmethyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2CC1=S
InChIInChI=1S/C20H18ClNO3S/c1-24-15-8-5-13-9-18(26)17(11-19(23)25-2)22-20(16(13)10-15)12-3-6-14(21)7-4-12/h3-8,10,17H,9,11H2,1-2H3/t17-/m0/s1
InChIKeyRGWACRRVCZPVLF-KRWDZBQOSA-N
MW387.89 g/mol
LogP4.04
Rot. Bonds4

About methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate

methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate (PubChem CID 146727945) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate
PubChem CID146727945
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Namemethyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2CC1=S
InChIInChI=1S/C20H18ClNO3S/c1-24-15-8-5-13-9-18(26)17(11-19(23)25-2)22-20(16(13)10-15)12-3-6-14(21)7-4-12/h3-8,10,17H,9,11H2,1-2H3/t17-/m0/s1
InChIKeyRGWACRRVCZPVLF-KRWDZBQOSA-N
XLogP4.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
CID 57465560
methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
CID 53261361
tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate
CID 158459624
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
1-(4-chlorophenyl)-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237470
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,4-dihydropyrazolo[3,4-d][2]benzazepin-4-yl]-N-ethylacetamide
CID 123680427
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
N-[(9R)-11-(4-chlorophenyl)-14-methoxy-5-methyl-6,7,10-triazatricyclo[10.4.0.04,8]hexadeca-1(12),5,7,10,13,15-hexaen-9-yl]acetamide
CID 163903544
N-(azetidin-3-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 52935700
methyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 67814402
tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 89426505
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 52936134

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate (CID 146727945) is methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2CC1=S.
What is the InChIKey of methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate?
The InChIKey is RGWACRRVCZPVLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-24-15-8-5-13-9-18(26)17(11-19(23)25-2)22-20(16(13)10-15)12-3-6-14(21)7-4-12/h3-8,10,17H,9,11H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate?
methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate has a molecular weight of 387.89 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate is sourced from PubChem (CID 146727945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).