[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate

C30H21NO3S — CID 41339526

IUPAC[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc([C@@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C30H21NO3S/c1-18-10-12-20(13-11-18)30(33)34-21-16-14-19(15-17-21)29-26-27(22-6-2-3-7-23(22)28(26)32)31-24-8-4-5-9-25(24)35-29/h2-17,29,31H,1H3/t29-/m0/s1
InChIKeyYLVGXNSYWBDKEP-LJAQVGFWSA-N
MW475.57 g/mol
LogP7.08
Rot. Bonds3

About [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate

[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate (PubChem CID 41339526) has the molecular formula C30H21NO3S and a molecular weight of 475.57 g/mol. Its IUPAC name is [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate
PubChem CID41339526
Molecular FormulaC30H21NO3S
Molecular Weight475.57 g/mol
Exact Mass475.12
IUPAC Name[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc([C@@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C30H21NO3S/c1-18-10-12-20(13-11-18)30(33)34-21-16-14-19(15-17-21)29-26-27(22-6-2-3-7-23(22)28(26)32)31-24-8-4-5-9-25(24)35-29/h2-17,29,31H,1H3/t29-/m0/s1
InChIKeyYLVGXNSYWBDKEP-LJAQVGFWSA-N
XLogP7.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2201999
4-(4-methylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 3148621
[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate
CID 92906381
[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate
CID 4236751
11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2950766
(11R)-11-(2,5-dimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 1128092
(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7345198
11-(4-methylphenyl)-10,11-dihydro-5H-indeno[2,1-c][1,5]benzodiazepin-12-one
CID 11695771
(4S)-4-(3,4-dimethylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 937360
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate
CID 1317829
(4R)-4-(4-chlorophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 899538

Frequently Asked Questions

What is the IUPAC name of [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate (CID 41339526) is [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc([C@@H]3Sc4ccccc4NC4=C3C(=O)c3ccccc34)cc2)cc1.
What is the InChIKey of [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate?
The InChIKey is YLVGXNSYWBDKEP-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H21NO3S/c1-18-10-12-20(13-11-18)30(33)34-21-16-14-19(15-17-21)29-26-27(22-6-2-3-7-23(22)28(26)32)31-24-8-4-5-9-25(24)35-29/h2-17,29,31H,1H3/t29-/m0/s1.
What are the key properties of [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate?
[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate has a molecular weight of 475.57 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 41339526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).