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

C16H21NO4S — CID 22833731

IUPACmethyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate
SMILESC=C1CCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H21NO4S/c1-11(2)15(16(18)21-4)17-10-9-12(3)13-7-5-6-8-14(13)22(17,19)20/h5-8,11,15H,3,9-10H2,1-2,4H3/t15-/m0/s1
InChIKeySSSFJPMLEMOLRG-HNNXBMFYSA-N
MW323.41 g/mol
LogP2.29
Rot. Bonds3

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

methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate (PubChem CID 22833731) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate
PubChem CID22833731
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate
SMILESC=C1CCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H21NO4S/c1-11(2)15(16(18)21-4)17-10-9-12(3)13-7-5-6-8-14(13)22(17,19)20/h5-8,11,15H,3,9-10H2,1-2,4H3/t15-/m0/s1
InChIKeySSSFJPMLEMOLRG-HNNXBMFYSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate (CID 22833731) is methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate is C=C1CCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)c2ccccc21.
What is the InChIKey of methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate?
The InChIKey is SSSFJPMLEMOLRG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11(2)15(16(18)21-4)17-10-9-12(3)13-7-5-6-8-14(13)22(17,19)20/h5-8,11,15H,3,9-10H2,1-2,4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate?
methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate has a molecular weight of 323.41 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate is sourced from PubChem (CID 22833731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).