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

C30H25NS — CID 71462907

IUPAC8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESCc1ccc(C2Sc3cc(C)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C30H25NS/c1-19-12-15-22(16-13-19)30-28-27(21-8-4-3-5-9-21)23-10-6-7-11-24(23)29(28)31-25-17-14-20(2)18-26(25)32-30/h3-18,27-28,30H,1-2H3
InChIKeyHPCMASFBCQZSSC-UHFFFAOYSA-N
MW431.60 g/mol
LogP8.03
Rot. Bonds2

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

8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 71462907) has the molecular formula C30H25NS and a molecular weight of 431.60 g/mol. Its IUPAC name is 8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID71462907
Molecular FormulaC30H25NS
Molecular Weight431.60 g/mol
Exact Mass431.17
IUPAC Name8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESCc1ccc(C2Sc3cc(C)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C30H25NS/c1-19-12-15-22(16-13-19)30-28-27(21-8-4-3-5-9-21)23-10-6-7-11-24(23)29(28)31-25-17-14-20(2)18-26(25)32-30/h3-18,27-28,30H,1-2H3
InChIKeyHPCMASFBCQZSSC-UHFFFAOYSA-N
XLogP8.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 71462907) is 8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Cc1ccc(C2Sc3cc(C)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1.
What is the InChIKey of 8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is HPCMASFBCQZSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NS/c1-19-12-15-22(16-13-19)30-28-27(21-8-4-3-5-9-21)23-10-6-7-11-24(23)29(28)31-25-17-14-20(2)18-26(25)32-30/h3-18,27-28,30H,1-2H3.
What are the key properties of 8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 431.60 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 71462907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).