(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C26H23NOS — CID 2201999

IUPAC(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCC(C)(C)c1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C26H23NOS/c1-26(2,3)17-14-12-16(13-15-17)25-22-23(18-8-4-5-9-19(18)24(22)28)27-20-10-6-7-11-21(20)29-25/h4-15,25,27H,1-3H3/t25-/m0/s1
InChIKeySCBCHAMADMBIGJ-VWLOTQADSA-N
MW397.54 g/mol
LogP6.85
Rot. Bonds1

About (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 2201999) has the molecular formula C26H23NOS and a molecular weight of 397.54 g/mol. Its IUPAC name is (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID2201999
Molecular FormulaC26H23NOS
Molecular Weight397.54 g/mol
Exact Mass397.15
IUPAC Name(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCC(C)(C)c1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C26H23NOS/c1-26(2,3)17-14-12-16(13-15-17)25-22-23(18-8-4-5-9-19(18)24(22)28)27-20-10-6-7-11-21(20)29-25/h4-15,25,27H,1-3H3/t25-/m0/s1
InChIKeySCBCHAMADMBIGJ-VWLOTQADSA-N
XLogP6.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(11R)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2202000
11-pyridin-3-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3152568
11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2950766
[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate
CID 41339526
11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3129754
[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate
CID 92906381
4-(4-methylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 3148621
(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 7339760
(11R)-11-(2,5-dimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 1128092
(4R)-4-(4-chlorophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 899538
(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione
CID 7317126
(4S)-4-(3,4-dimethylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 937360

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 2201999) is (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is CC(C)(C)c1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1.
What is the InChIKey of (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is SCBCHAMADMBIGJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23NOS/c1-26(2,3)17-14-12-16(13-15-17)25-22-23(18-8-4-5-9-19(18)24(22)28)27-20-10-6-7-11-21(20)29-25/h4-15,25,27H,1-3H3/t25-/m0/s1.
What are the key properties of (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 397.54 g/mol, XLogP of 6.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 2201999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).