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

C28H20ClNS — CID 71462909

IUPAC11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESClc1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C28H20ClNS/c29-20-16-14-19(15-17-20)28-26-25(18-8-2-1-3-9-18)21-10-4-5-11-22(21)27(26)30-23-12-6-7-13-24(23)31-28/h1-17,25-26,28H
InChIKeyBPABMQIDRHBFFE-UHFFFAOYSA-N
MW438.00 g/mol
LogP8.07
Rot. Bonds2

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

11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 71462909) has the molecular formula C28H20ClNS and a molecular weight of 438.00 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID71462909
Molecular FormulaC28H20ClNS
Molecular Weight438.00 g/mol
Exact Mass437.10
IUPAC Name11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESClc1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C28H20ClNS/c29-20-16-14-19(15-17-20)28-26-25(18-8-2-1-3-9-18)21-10-4-5-11-22(21)27(26)30-23-12-6-7-13-24(23)31-28/h1-17,25-26,28H
InChIKeyBPABMQIDRHBFFE-UHFFFAOYSA-N
XLogP8.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 71462909) is 11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Clc1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1.
What is the InChIKey of 11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is BPABMQIDRHBFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNS/c29-20-16-14-19(15-17-20)28-26-25(18-8-2-1-3-9-18)21-10-4-5-11-22(21)27(26)30-23-12-6-7-13-24(23)31-28/h1-17,25-26,28H.
What are the key properties of 11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 438.00 g/mol, XLogP of 8.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 71462909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).