methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate

C17H23NO4S — CID 16746544

IUPACmethyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate
SMILESC=C1CCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23NO4S/c1-12(2)11-15(17(19)22-4)18-10-9-13(3)14-7-5-6-8-16(14)23(18,20)21/h5-8,12,15H,3,9-11H2,1-2,4H3
InChIKeyJSPMFZUVFRKSFP-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.68
Rot. Bonds4

About methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate

methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate (PubChem CID 16746544) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate
PubChem CID16746544
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate
SMILESC=C1CCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23NO4S/c1-12(2)11-15(17(19)22-4)18-10-9-13(3)14-7-5-6-8-16(14)23(18,20)21/h5-8,12,15H,3,9-11H2,1-2,4H3
InChIKeyJSPMFZUVFRKSFP-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate with MolForge

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Related Compounds

Methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)acetate
CID 16060187
Methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate
CID 16746543
Methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)pentanoate
CID 16746547
2-(5-Methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)propanoic acid
CID 16746550
3-Methyl-2-(5-methylene-1,1-dioxo-3,4-dihydro-1,2-benzothiazepin-2-yl)butanoic acid methyl ester
CID 16746545
Methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)propanoate
CID 16746548
2-(7-Fluoro-5-methylene-1,1-dioxo-3,4-dihydro-1,2-benzothiazepin-2-yl)-3-methylbutanoic acid methyl ester
CID 16746549
(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoic acid
CID 24747395
(2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)butanoic acid
CID 24747465
(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)pentanoic acid
CID 24747481
3-Methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)butanoic acid
CID 24867914
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate (CID 16746544) is methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate is C=C1CCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c2ccccc21.
What is the InChIKey of methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate?
The InChIKey is JSPMFZUVFRKSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(2)11-15(17(19)22-4)18-10-9-13(3)14-7-5-6-8-16(14)23(18,20)21/h5-8,12,15H,3,9-11H2,1-2,4H3.
What are the key properties of methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate?
methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate has a molecular weight of 337.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate is sourced from PubChem (CID 16746544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).