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

C29H23NS — CID 71462906

IUPAC11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESCc1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C29H23NS/c1-19-15-17-21(18-16-19)29-27-26(20-9-3-2-4-10-20)22-11-5-6-12-23(22)28(27)30-24-13-7-8-14-25(24)31-29/h2-18,26-27,29H,1H3
InChIKeyOHYAUCCFBSIOPM-UHFFFAOYSA-N
MW417.58 g/mol
LogP7.72
Rot. Bonds2

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

11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 71462906) has the molecular formula C29H23NS and a molecular weight of 417.58 g/mol. Its IUPAC name is 11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID71462906
Molecular FormulaC29H23NS
Molecular Weight417.58 g/mol
Exact Mass417.16
IUPAC Name11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESCc1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C29H23NS/c1-19-15-17-21(18-16-19)29-27-26(20-9-3-2-4-10-20)22-11-5-6-12-23(22)28(27)30-24-13-7-8-14-25(24)31-29/h2-18,26-27,29H,1H3
InChIKeyOHYAUCCFBSIOPM-UHFFFAOYSA-N
XLogP7.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 71462906) is 11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Cc1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1.
What is the InChIKey of 11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is OHYAUCCFBSIOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NS/c1-19-15-17-21(18-16-19)29-27-26(20-9-3-2-4-10-20)22-11-5-6-12-23(22)28(27)30-24-13-7-8-14-25(24)31-29/h2-18,26-27,29H,1H3.
What are the key properties of 11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 417.58 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 71462906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).