5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid

C20H23FN2O4S — CID 142431645

IUPAC5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid
SMILESCc1cc2c(cc1F)C(NCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C20H23FN2O4S/c1-13-11-18-15(12-16(13)21)20(22-10-6-5-9-19(24)25)14-7-3-4-8-17(14)23(2)28(18,26)27/h3-4,7-8,11-12,20,22H,5-6,9-10H2,1-2H3,(H,24,25)
InChIKeyZOMHECIIMSGPGG-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.21
Rot. Bonds6

About 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid

5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid (PubChem CID 142431645) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid
PubChem CID142431645
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid
SMILESCc1cc2c(cc1F)C(NCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C20H23FN2O4S/c1-13-11-18-15(12-16(13)21)20(22-10-6-5-9-19(24)25)14-7-3-4-8-17(14)23(2)28(18,26)27/h3-4,7-8,11-12,20,22H,5-6,9-10H2,1-2H3,(H,24,25)
InChIKeyZOMHECIIMSGPGG-UHFFFAOYSA-N
XLogP3.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.21
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 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid?
The IUPAC name of 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid (CID 142431645) is 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid.
What is the SMILES notation for 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid?
The canonical SMILES for 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid is Cc1cc2c(cc1F)C(NCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O.
What is the InChIKey of 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid?
The InChIKey is ZOMHECIIMSGPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-13-11-18-15(12-16(13)21)20(22-10-6-5-9-19(24)25)14-7-3-4-8-17(14)23(2)28(18,26)27/h3-4,7-8,11-12,20,22H,5-6,9-10H2,1-2H3,(H,24,25).
What are the key properties of 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid?
5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid is sourced from PubChem (CID 142431645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).