11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C23H14F3NOS — CID 2946813

IUPAC11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C23H14F3NOS/c24-23(25,26)14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)28)27-17-7-3-4-8-18(17)29-22/h1-12,22,27H
InChIKeyPMLYULCKGWFCOO-UHFFFAOYSA-N
MW409.43 g/mol
LogP6.57
Rot. Bonds1

About 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 2946813) has the molecular formula C23H14F3NOS and a molecular weight of 409.43 g/mol. Its IUPAC name is 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID2946813
Molecular FormulaC23H14F3NOS
Molecular Weight409.43 g/mol
Exact Mass409.07
IUPAC Name11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C23H14F3NOS/c24-23(25,26)14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)28)27-17-7-3-4-8-18(17)29-22/h1-12,22,27H
InChIKeyPMLYULCKGWFCOO-UHFFFAOYSA-N
XLogP6.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-phenyl-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol
CID 2840397
C20H13Nos2
CID 2879007
6-(4-methylphenyl)-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol
CID 3702043
11-(4-Propan-2-ylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2911006
11-(4-Bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2840340
6-(4-propylphenyl)-6,12-dihydro-5H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-one
CID 3716777
N-[4-(5-hydroxy-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-6-yl)phenyl]acetamide
CID 4243321
6-(2-fluorophenyl)-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol
CID 4892796
11-(4-Tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2904444
11-(4-Chlorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2915579
6-(3-chlorophenyl)-6,12-dihydro-5H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-one
CID 4043527
6-(4-Ethylphenyl)-6H-indeno[2,1-C][1,5]benzothiazepin-7-OL
CID 16020356

Frequently Asked Questions

What is the IUPAC name of 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 2946813) is 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is O=C1C2=C(Nc3ccccc3SC2c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is PMLYULCKGWFCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NOS/c24-23(25,26)14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)28)27-17-7-3-4-8-18(17)29-22/h1-12,22,27H.
What are the key properties of 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 409.43 g/mol, XLogP of 6.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 2946813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).