11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C23H17NOS — CID 3108037

IUPAC11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCc1cccc(C2Sc3ccccc3N=C3c4ccccc4C(=O)C32)c1
InChIInChI=1S/C23H17NOS/c1-14-7-6-8-15(13-14)23-20-21(16-9-2-3-10-17(16)22(20)25)24-18-11-4-5-12-19(18)26-23/h2-13,20,23H,1H3
InChIKeyHEBTXPGHJAJQOE-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.78
Rot. Bonds1

About 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 3108037) has the molecular formula C23H17NOS and a molecular weight of 355.46 g/mol. Its IUPAC name is 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID3108037
Molecular FormulaC23H17NOS
Molecular Weight355.46 g/mol
Exact Mass355.10
IUPAC Name11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCc1cccc(C2Sc3ccccc3N=C3c4ccccc4C(=O)C32)c1
InChIInChI=1S/C23H17NOS/c1-14-7-6-8-15(13-14)23-20-21(16-9-2-3-10-17(16)22(20)25)24-18-11-4-5-12-19(18)26-23/h2-13,20,23H,1H3
InChIKeyHEBTXPGHJAJQOE-UHFFFAOYSA-N
XLogP5.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-(2-Fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2865236
11-(3-Fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2865851
11-(4-Chlorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3106303
Benzo[a]phenothiazin-5-one
CID 3011792
10a-(4-Chlorophenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165547
8-Methyl-10a-phenylindeno[2,1-b][1,4]benzothiazin-11-one
CID 60167458
(14R,15S,18S,22S,23R)-14,18-dimethyl-9-thia-2-azahexacyclo[12.10.1.03,8.010,25.015,23.018,22]pentacosa-1,3,5,7,10(25)-pentaene-11,19-dione
CID 15765776
6-Methyl-5H-benzo(a)phenothiazin-5-one
CID 279441
6-(4-fluorophenyl)-5a,6-dihydro-5H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-one
CID 3725301
8-Methyl-10a-(4-methylphenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165419
10a-(4-Methylphenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165546
10a-Phenylindeno[2,1-b][1,4]benzothiazin-11-one
CID 60167457

Frequently Asked Questions

What is the IUPAC name of 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 3108037) is 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is Cc1cccc(C2Sc3ccccc3N=C3c4ccccc4C(=O)C32)c1.
What is the InChIKey of 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is HEBTXPGHJAJQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NOS/c1-14-7-6-8-15(13-14)23-20-21(16-9-2-3-10-17(16)22(20)25)24-18-11-4-5-12-19(18)26-23/h2-13,20,23H,1H3.
What are the key properties of 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 355.46 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylphenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 3108037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).