7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid

C21H25ClN2O4S — CID 11704779

IUPAC7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid
SMILESCN1c2ccccc2[C@H](NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyJICJBGPOMZQUBB-NRFANRHFSA-N
MW436.96 g/mol
LogP4.19
Rot. Bonds8

About 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid

7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid (PubChem CID 11704779) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid
PubChem CID11704779
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid
SMILESCN1c2ccccc2[C@H](NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyJICJBGPOMZQUBB-NRFANRHFSA-N
XLogP4.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid?
The IUPAC name of 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid (CID 11704779) is 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid.
What is the SMILES notation for 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid?
The canonical SMILES for 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid is CN1c2ccccc2[C@H](NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid?
The InChIKey is JICJBGPOMZQUBB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid?
7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid has a molecular weight of 436.96 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(11S)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid is sourced from PubChem (CID 11704779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).