7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

C25H23N3O4S — CID 134484266

IUPAC7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCc1cccc2c1[C@H](N1CNC(=O)c3c(O)c(=O)c(C(C)=O)cn31)c1ccccc1SC2
InChIInChI=1S/C25H23N3O4S/c1-3-15-7-6-8-16-12-33-19-10-5-4-9-17(19)21(20(15)16)28-13-26-25(32)22-24(31)23(30)18(14(2)29)11-27(22)28/h4-11,21,31H,3,12-13H2,1-2H3,(H,26,32)/t21-/m1/s1
InChIKeyGICLSBRXSBXXEY-OAQYLSRUSA-N
MW461.54 g/mol
LogP3.35
Rot. Bonds3

About 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134484266) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID134484266
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCc1cccc2c1[C@H](N1CNC(=O)c3c(O)c(=O)c(C(C)=O)cn31)c1ccccc1SC2
InChIInChI=1S/C25H23N3O4S/c1-3-15-7-6-8-16-12-33-19-10-5-4-9-17(19)21(20(15)16)28-13-26-25(32)22-24(31)23(30)18(14(2)29)11-27(22)28/h4-11,21,31H,3,12-13H2,1-2H3,(H,26,32)/t21-/m1/s1
InChIKeyGICLSBRXSBXXEY-OAQYLSRUSA-N
XLogP3.35
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione 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-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134484266) is 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is CCc1cccc2c1[C@H](N1CNC(=O)c3c(O)c(=O)c(C(C)=O)cn31)c1ccccc1SC2.
What is the InChIKey of 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is GICLSBRXSBXXEY-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-15-7-6-8-16-12-33-19-10-5-4-9-17(19)21(20(15)16)28-13-26-25(32)22-24(31)23(30)18(14(2)29)11-27(22)28/h4-11,21,31H,3,12-13H2,1-2H3,(H,26,32)/t21-/m1/s1.
What are the key properties of 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 461.54 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-1-[(11S)-10-ethyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2,3-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134484266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).