methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate

C24H17NO3S — CID 2052665

IUPACmethyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C(=O)[C@H]32)cc1
InChIInChI=1S/C24H17NO3S/c1-28-24(27)15-12-10-14(11-13-15)23-20-21(16-6-2-3-7-17(16)22(20)26)25-18-8-4-5-9-19(18)29-23/h2-13,20,23H,1H3/t20-,23-/m0/s1
InChIKeyMOKKECHWWVUHSN-REWPJTCUSA-N
MW399.47 g/mol
LogP5.25
Rot. Bonds2

About methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate

methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate (PubChem CID 2052665) has the molecular formula C24H17NO3S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate
PubChem CID2052665
Molecular FormulaC24H17NO3S
Molecular Weight399.47 g/mol
Exact Mass399.09
IUPAC Namemethyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C(=O)[C@H]32)cc1
InChIInChI=1S/C24H17NO3S/c1-28-24(27)15-12-10-14(11-13-15)23-20-21(16-6-2-3-7-17(16)22(20)26)25-18-8-4-5-9-19(18)29-23/h2-13,20,23H,1H3/t20-,23-/m0/s1
InChIKeyMOKKECHWWVUHSN-REWPJTCUSA-N
XLogP5.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate?
The IUPAC name of methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate (CID 2052665) is methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate.
What is the SMILES notation for methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate?
The canonical SMILES for methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate is COC(=O)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C(=O)[C@H]32)cc1.
What is the InChIKey of methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate?
The InChIKey is MOKKECHWWVUHSN-REWPJTCUSA-N. The full InChI is InChI=1S/C24H17NO3S/c1-28-24(27)15-12-10-14(11-13-15)23-20-21(16-6-2-3-7-17(16)22(20)26)25-18-8-4-5-9-19(18)29-23/h2-13,20,23H,1H3/t20-,23-/m0/s1.
What are the key properties of methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate?
methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate has a molecular weight of 399.47 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate is sourced from PubChem (CID 2052665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).