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

C25H21NOS — CID 3716777

IUPAC11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCCCc1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C25H21NOS/c1-2-7-16-12-14-17(15-13-16)25-22-23(18-8-3-4-9-19(18)24(22)27)26-20-10-5-6-11-21(20)28-25/h3-6,8-15,25-26H,2,7H2,1H3
InChIKeyDQYMYDUMXSAAJT-UHFFFAOYSA-N
MW383.52 g/mol
LogP6.51
Rot. Bonds3

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

11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 3716777) has the molecular formula C25H21NOS and a molecular weight of 383.52 g/mol. Its IUPAC name is 11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID3716777
Molecular FormulaC25H21NOS
Molecular Weight383.52 g/mol
Exact Mass383.13
IUPAC Name11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCCCc1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C25H21NOS/c1-2-7-16-12-14-17(15-13-16)25-22-23(18-8-3-4-9-19(18)24(22)27)26-20-10-5-6-11-21(20)28-25/h3-6,8-15,25-26H,2,7H2,1H3
InChIKeyDQYMYDUMXSAAJT-UHFFFAOYSA-N
XLogP6.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 3716777) is 11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is CCCc1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1.
What is the InChIKey of 11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is DQYMYDUMXSAAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NOS/c1-2-7-16-12-14-17(15-13-16)25-22-23(18-8-3-4-9-19(18)24(22)27)26-20-10-5-6-11-21(20)28-25/h3-6,8-15,25-26H,2,7H2,1H3.
What are the key properties of 11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 383.52 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-propylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 3716777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).