8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

C29H22ClNS — CID 71457530

IUPAC8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESCc1ccc(C2Sc3cc(Cl)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C29H22ClNS/c1-18-11-13-20(14-12-18)29-27-26(19-7-3-2-4-8-19)22-9-5-6-10-23(22)28(27)31-24-16-15-21(30)17-25(24)32-29/h2-17,26-27,29H,1H3
InChIKeyFAVKETOHMGWXLN-UHFFFAOYSA-N
MW452.02 g/mol
LogP8.38
Rot. Bonds2

About 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 71457530) has the molecular formula C29H22ClNS and a molecular weight of 452.02 g/mol. Its IUPAC name is 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID71457530
Molecular FormulaC29H22ClNS
Molecular Weight452.02 g/mol
Exact Mass451.12
IUPAC Name8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESCc1ccc(C2Sc3cc(Cl)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C29H22ClNS/c1-18-11-13-20(14-12-18)29-27-26(19-7-3-2-4-8-19)22-9-5-6-10-23(22)28(27)31-24-16-15-21(30)17-25(24)32-29/h2-17,26-27,29H,1H3
InChIKeyFAVKETOHMGWXLN-UHFFFAOYSA-N
XLogP8.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 71457530) is 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Cc1ccc(C2Sc3cc(Cl)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1.
What is the InChIKey of 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is FAVKETOHMGWXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNS/c1-18-11-13-20(14-12-18)29-27-26(19-7-3-2-4-8-19)22-9-5-6-10-23(22)28(27)31-24-16-15-21(30)17-25(24)32-29/h2-17,26-27,29H,1H3.
What are the key properties of 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 452.02 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 71457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).