4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine

C25H28N4O2S — CID 135932136

IUPAC4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOc1ccc(C[C@H]2CN(C3=Nc4ccccc4Nc4sc(C)cc43)CCN2)c(OC)c1
InChIInChI=1S/C25H28N4O2S/c1-16-12-20-24(27-21-6-4-5-7-22(21)28-25(20)32-16)29-11-10-26-18(15-29)13-17-8-9-19(30-2)14-23(17)31-3/h4-9,12,14,18,26,28H,10-11,13,15H2,1-3H3/t18-/m0/s1
InChIKeyIYGAQNRRKGWLDD-SFHVURJKSA-N
MW448.59 g/mol
LogP4.73
Rot. Bonds4

About 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine

4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135932136) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135932136
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOc1ccc(C[C@H]2CN(C3=Nc4ccccc4Nc4sc(C)cc43)CCN2)c(OC)c1
InChIInChI=1S/C25H28N4O2S/c1-16-12-20-24(27-21-6-4-5-7-22(21)28-25(20)32-16)29-11-10-26-18(15-29)13-17-8-9-19(30-2)14-23(17)31-3/h4-9,12,14,18,26,28H,10-11,13,15H2,1-3H3/t18-/m0/s1
InChIKeyIYGAQNRRKGWLDD-SFHVURJKSA-N
XLogP4.73
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine 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 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135932136) is 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is COc1ccc(C[C@H]2CN(C3=Nc4ccccc4Nc4sc(C)cc43)CCN2)c(OC)c1.
What is the InChIKey of 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is IYGAQNRRKGWLDD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16-12-20-24(27-21-6-4-5-7-22(21)28-25(20)32-16)29-11-10-26-18(15-29)13-17-8-9-19(30-2)14-23(17)31-3/h4-9,12,14,18,26,28H,10-11,13,15H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 448.59 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135932136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).