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131403-76-4 | Pyrrolo[2,1-d][1,5]benzothiazepin-7-ol, 6-(4-methoxyphenyl)-, 7-acetate
CAS No: 131403-76-4 Catalog No: AG000W4F MDL No:
Product Description
Catalog Number:
AG000W4F
Chemical Name:
Pyrrolo[2,1-d][1,5]benzothiazepin-7-ol, 6-(4-methoxyphenyl)-, 7-acetate
CAS Number:
131403-76-4
Molecular Formula:
C21H17NO3S
Molecular Weight:
363.4296
IUPAC Name:
[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
InChI:
InChI=1S/C21H17NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13H,1-2H3
InChI Key:
NCWRHYSPTPPIQP-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1=C(OC(=O)C)c2cccn2c2c(S1)cccc2
NSC Number:
661180
Properties
Complexity:
556
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.093g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
363.431g/mol
Monoisotopic Mass:
363.093g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Modulation of constitutive androstane receptor (CAR) and pregnane X receptor (PXR) by 6-arylpyrrolo[2,1-d][1,5]benzothiazepine derivatives, ligands of peripheral benzodiazepine receptor (PBR). | Toxicology letters 20110425 |
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