3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

C20H23FN4O2S — CID 135523848

IUPAC3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Nc3ccccc3Nc3sc(F)cc32)CC1)C(=O)O
InChIInChI=1S/C20H23FN4O2S/c1-20(2,19(26)27)12-24-7-9-25(10-8-24)17-13-11-16(21)28-18(13)23-15-6-4-3-5-14(15)22-17/h3-6,11,23H,7-10,12H2,1-2H3,(H,26,27)
InChIKeyRBTFADFPPPPDHU-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.75
Rot. Bonds3

About 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 135523848) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID135523848
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Nc3ccccc3Nc3sc(F)cc32)CC1)C(=O)O
InChIInChI=1S/C20H23FN4O2S/c1-20(2,19(26)27)12-24-7-9-25(10-8-24)17-13-11-16(21)28-18(13)23-15-6-4-3-5-14(15)22-17/h3-6,11,23H,7-10,12H2,1-2H3,(H,26,27)
InChIKeyRBTFADFPPPPDHU-UHFFFAOYSA-N
XLogP3.75
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid 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 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 135523848) is 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCN(C2=Nc3ccccc3Nc3sc(F)cc32)CC1)C(=O)O.
What is the InChIKey of 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is RBTFADFPPPPDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-20(2,19(26)27)12-24-7-9-25(10-8-24)17-13-11-16(21)28-18(13)23-15-6-4-3-5-14(15)22-17/h3-6,11,23H,7-10,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 402.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135523848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).