(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate

C18H17NO4S — CID 169445188

IUPAC(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC2CSc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H17NO4S/c1-22-13-8-6-12(7-9-13)10-17(20)23-15-11-24-16-5-3-2-4-14(16)19-18(15)21/h2-9,15H,10-11H2,1H3,(H,19,21)
InChIKeyADZLJQMSRQBJCW-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.89
Rot. Bonds4

About (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate

(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate (PubChem CID 169445188) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate
PubChem CID169445188
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC2CSc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H17NO4S/c1-22-13-8-6-12(7-9-13)10-17(20)23-15-11-24-16-5-3-2-4-14(16)19-18(15)21/h2-9,15H,10-11H2,1H3,(H,19,21)
InChIKeyADZLJQMSRQBJCW-UHFFFAOYSA-N
XLogP2.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxyphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetamide
CID 50806716
(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrobromide
CID 13375145
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
(3,5-dimethoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 8753262
N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
CID 92730629
3-ethyl-4-[(4-methoxyphenyl)methyl]-1,3-dihydroquinoxalin-2-one
CID 71173465

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate?
The IUPAC name of (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate (CID 169445188) is (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate?
The canonical SMILES for (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OC2CSc3ccccc3NC2=O)cc1.
What is the InChIKey of (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate?
The InChIKey is ADZLJQMSRQBJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-22-13-8-6-12(7-9-13)10-17(20)23-15-11-24-16-5-3-2-4-14(16)19-18(15)21/h2-9,15H,10-11H2,1H3,(H,19,21).
What are the key properties of (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate?
(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate has a molecular weight of 343.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl) 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 169445188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).