ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

C23H29ClN2O2S — CID 167113436

IUPACethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2cc(Cl)ccc2SN(C)c2ccccc21
InChIInChI=1S/C23H29ClN2O2S/c1-3-28-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)29-21-14-13-17(24)16-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3
InChIKeyADGYFUDBMMETTR-UHFFFAOYSA-N
MW433.02 g/mol
LogP5.99
Rot. Bonds9

About ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (PubChem CID 167113436) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
PubChem CID167113436
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Nameethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2cc(Cl)ccc2SN(C)c2ccccc21
InChIInChI=1S/C23H29ClN2O2S/c1-3-28-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)29-21-14-13-17(24)16-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3
InChIKeyADGYFUDBMMETTR-UHFFFAOYSA-N
XLogP5.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?
The IUPAC name of ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (CID 167113436) is ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate is CCOC(=O)CCCCCCNC1c2cc(Cl)ccc2SN(C)c2ccccc21.
What is the InChIKey of ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?
The InChIKey is ADGYFUDBMMETTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-3-28-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)29-21-14-13-17(24)16-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3.
What are the key properties of ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?
ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate has a molecular weight of 433.02 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate is sourced from PubChem (CID 167113436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).