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

C23H19NS — CID 2818063

IUPAC11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESCc1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1
InChIInChI=1S/C23H19NS/c1-15-10-12-16(13-11-15)23-19-14-17-6-2-3-7-18(17)22(19)24-20-8-4-5-9-21(20)25-23/h2-13,19,23H,14H2,1H3
InChIKeyKTCIGXWPPXJRKO-UHFFFAOYSA-N
MW341.48 g/mol
LogP6.14
Rot. Bonds1

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

11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 2818063) has the molecular formula C23H19NS and a molecular weight of 341.48 g/mol. Its IUPAC name is 11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID2818063
Molecular FormulaC23H19NS
Molecular Weight341.48 g/mol
Exact Mass341.12
IUPAC Name11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESCc1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1
InChIInChI=1S/C23H19NS/c1-15-10-12-16(13-11-15)23-19-14-17-6-2-3-7-18(17)22(19)24-20-8-4-5-9-21(20)25-23/h2-13,19,23H,14H2,1H3
InChIKeyKTCIGXWPPXJRKO-UHFFFAOYSA-N
XLogP6.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 2818063) is 11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Cc1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1.
What is the InChIKey of 11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is KTCIGXWPPXJRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NS/c1-15-10-12-16(13-11-15)23-19-14-17-6-2-3-7-18(17)22(19)24-20-8-4-5-9-21(20)25-23/h2-13,19,23H,14H2,1H3.
What are the key properties of 11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 341.48 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 2818063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).