[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate

C19H17ClFNO3S — CID 46627584

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCC1CCN(C(=O)COC(=O)c2cc(Cl)ccc2F)c2ccccc2S1
InChIInChI=1S/C19H17ClFNO3S/c1-12-8-9-22(16-4-2-3-5-17(16)26-12)18(23)11-25-19(24)14-10-13(20)6-7-15(14)21/h2-7,10,12H,8-9,11H2,1H3
InChIKeyHITJVWXAFYWINJ-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.55
Rot. Bonds3

About [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate (PubChem CID 46627584) has the molecular formula C19H17ClFNO3S and a molecular weight of 393.87 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
PubChem CID46627584
Molecular FormulaC19H17ClFNO3S
Molecular Weight393.87 g/mol
Exact Mass393.06
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCC1CCN(C(=O)COC(=O)c2cc(Cl)ccc2F)c2ccccc2S1
InChIInChI=1S/C19H17ClFNO3S/c1-12-8-9-22(16-4-2-3-5-17(16)26-12)18(23)11-25-19(24)14-10-13(20)6-7-15(14)21/h2-7,10,12H,8-9,11H2,1H3
InChIKeyHITJVWXAFYWINJ-UHFFFAOYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724499
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927316
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393174
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529815
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787121
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619950
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523905

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate (CID 46627584) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate is CC1CCN(C(=O)COC(=O)c2cc(Cl)ccc2F)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is HITJVWXAFYWINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO3S/c1-12-8-9-22(16-4-2-3-5-17(16)26-12)18(23)11-25-19(24)14-10-13(20)6-7-15(14)21/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 393.87 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 46627584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).