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

C26H23NOS — CID 2904444

IUPAC11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCC(C)(C)c1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C26H23NOS/c1-26(2,3)17-14-12-16(13-15-17)25-22-23(18-8-4-5-9-19(18)24(22)28)27-20-10-6-7-11-21(20)29-25/h4-15,25,27H,1-3H3
InChIKeySCBCHAMADMBIGJ-UHFFFAOYSA-N
MW397.54 g/mol
LogP6.85
Rot. Bonds1

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

11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 2904444) has the molecular formula C26H23NOS and a molecular weight of 397.54 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID2904444
Molecular FormulaC26H23NOS
Molecular Weight397.54 g/mol
Exact Mass397.15
IUPAC Name11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCC(C)(C)c1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C26H23NOS/c1-26(2,3)17-14-12-16(13-15-17)25-22-23(18-8-4-5-9-19(18)24(22)28)27-20-10-6-7-11-21(20)29-25/h4-15,25,27H,1-3H3
InChIKeySCBCHAMADMBIGJ-UHFFFAOYSA-N
XLogP6.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one with MolForge

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Related Compounds

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CID 2840397
C20H13Nos2
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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
6-[4-(trifluoromethyl)phenyl]-6,12-dihydro-5H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-one
CID 2946813
2-methyl-N-(2-phenylsulfanylphenyl)benzamide
CID 848412
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
(2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-2H-1,4-benzothiazin-3(4H)-one
CID 12005092
11-(4-Chlorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2915579

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 2904444) is 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is CC(C)(C)c1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1.
What is the InChIKey of 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is SCBCHAMADMBIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NOS/c1-26(2,3)17-14-12-16(13-15-17)25-22-23(18-8-4-5-9-19(18)24(22)28)27-20-10-6-7-11-21(20)29-25/h4-15,25,27H,1-3H3.
What are the key properties of 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 397.54 g/mol, XLogP of 6.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 2904444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).