methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate

C20H22FIN2O4S — CID 142431626

IUPACmethyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate
SMILESCOC(=O)CCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)c(F)cc21
InChIInChI=1S/C20H22FIN2O4S/c1-24-17-8-4-3-7-13(17)20(23-10-6-5-9-19(25)28-2)14-11-15(21)16(22)12-18(14)29(24,26)27/h3-4,7-8,11-12,20,23H,5-6,9-10H2,1-2H3
InChIKeyVHGJKXIYHHYPSP-UHFFFAOYSA-N
MW532.38 g/mol
LogP3.59
Rot. Bonds6

About methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate

methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate (PubChem CID 142431626) has the molecular formula C20H22FIN2O4S and a molecular weight of 532.38 g/mol. Its IUPAC name is methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate
PubChem CID142431626
Molecular FormulaC20H22FIN2O4S
Molecular Weight532.38 g/mol
Exact Mass532.03
IUPAC Namemethyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate
SMILESCOC(=O)CCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)c(F)cc21
InChIInChI=1S/C20H22FIN2O4S/c1-24-17-8-4-3-7-13(17)20(23-10-6-5-9-19(25)28-2)14-11-15(21)16(22)12-18(14)29(24,26)27/h3-4,7-8,11-12,20,23H,5-6,9-10H2,1-2H3
InChIKeyVHGJKXIYHHYPSP-UHFFFAOYSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate?
The IUPAC name of methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate (CID 142431626) is methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate?
The canonical SMILES for methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate is COC(=O)CCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)c(F)cc21.
What is the InChIKey of methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate?
The InChIKey is VHGJKXIYHHYPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FIN2O4S/c1-24-17-8-4-3-7-13(17)20(23-10-6-5-9-19(25)28-2)14-11-15(21)16(22)12-18(14)29(24,26)27/h3-4,7-8,11-12,20,23H,5-6,9-10H2,1-2H3.
What are the key properties of methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate?
methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate has a molecular weight of 532.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate is sourced from PubChem (CID 142431626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).