7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one

C27H24N4O2S — CID 136808039

IUPAC7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one
SMILESCCOc1ccc2c(c1)SC1(C(=O)Nc3ccc(C)cc31)c1c(C)nn(-c3ccccc3)c1N2
InChIInChI=1S/C27H24N4O2S/c1-4-33-19-11-13-22-23(15-19)34-27(20-14-16(2)10-12-21(20)29-26(27)32)24-17(3)30-31(25(24)28-22)18-8-6-5-7-9-18/h5-15,28H,4H2,1-3H3,(H,29,32)
InChIKeyIEZFPLOQSBEMRG-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.93
Rot. Bonds3

About 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one

7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one (PubChem CID 136808039) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one
PubChem CID136808039
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one
SMILESCCOc1ccc2c(c1)SC1(C(=O)Nc3ccc(C)cc31)c1c(C)nn(-c3ccccc3)c1N2
InChIInChI=1S/C27H24N4O2S/c1-4-33-19-11-13-22-23(15-19)34-27(20-14-16(2)10-12-21(20)29-26(27)32)24-17(3)30-31(25(24)28-22)18-8-6-5-7-9-18/h5-15,28H,4H2,1-3H3,(H,29,32)
InChIKeyIEZFPLOQSBEMRG-UHFFFAOYSA-N
XLogP5.93
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one?
The IUPAC name of 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one (CID 136808039) is 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one.
What is the SMILES notation for 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one?
The canonical SMILES for 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one is CCOc1ccc2c(c1)SC1(C(=O)Nc3ccc(C)cc31)c1c(C)nn(-c3ccccc3)c1N2.
What is the InChIKey of 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one?
The InChIKey is IEZFPLOQSBEMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-4-33-19-11-13-22-23(15-19)34-27(20-14-16(2)10-12-21(20)29-26(27)32)24-17(3)30-31(25(24)28-22)18-8-6-5-7-9-18/h5-15,28H,4H2,1-3H3,(H,29,32).
What are the key properties of 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one?
7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one has a molecular weight of 468.58 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one is sourced from PubChem (CID 136808039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).