(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione

C22H14N2O2S2 — CID 7317126

IUPAC(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione
SMILESO=[N+]([O-])c1ccc([C@H]2Sc3ccccc3NC3=C2C(=S)c2ccccc23)cc1
InChIInChI=1S/C22H14N2O2S2/c25-24(26)14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)27)23-17-7-3-4-8-18(17)28-22/h1-12,22-23H/t22-/m1/s1
InChIKeyQYSPMKGKUFZYSW-JOCHJYFZSA-N
MW402.50 g/mol
LogP6.00
Rot. Bonds2

About (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione

(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione (PubChem CID 7317126) has the molecular formula C22H14N2O2S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione.

Molecular Properties

Compound Name(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione
PubChem CID7317126
Molecular FormulaC22H14N2O2S2
Molecular Weight402.50 g/mol
Exact Mass402.05
IUPAC Name(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione
SMILESO=[N+]([O-])c1ccc([C@H]2Sc3ccccc3NC3=C2C(=S)c2ccccc23)cc1
InChIInChI=1S/C22H14N2O2S2/c25-24(26)14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)27)23-17-7-3-4-8-18(17)28-22/h1-12,22-23H/t22-/m1/s1
InChIKeyQYSPMKGKUFZYSW-JOCHJYFZSA-N
XLogP6.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(11R)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2202000
(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2201999
11-pyridin-3-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3152568
(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
CID 703671
[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate
CID 41339526
10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
CID 135832485
11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3129754
2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135562309
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 7339760
2-nitro-4H-1,4-benzothiazin-3-one
CID 141103329
6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 16566983

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione?
The IUPAC name of (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione (CID 7317126) is (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione.
What is the SMILES notation for (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione?
The canonical SMILES for (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione is O=[N+]([O-])c1ccc([C@H]2Sc3ccccc3NC3=C2C(=S)c2ccccc23)cc1.
What is the InChIKey of (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione?
The InChIKey is QYSPMKGKUFZYSW-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H14N2O2S2/c25-24(26)14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)27)23-17-7-3-4-8-18(17)28-22/h1-12,22-23H/t22-/m1/s1.
What are the key properties of (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione?
(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione has a molecular weight of 402.50 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione is sourced from PubChem (CID 7317126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).