3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

C20H23BrN4O2S — CID 135523921

IUPAC3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Nc3cc(Br)ccc3Nc3sccc32)CC1)C(=O)O
InChIInChI=1S/C20H23BrN4O2S/c1-20(2,19(26)27)12-24-6-8-25(9-7-24)17-14-5-10-28-18(14)23-15-4-3-13(21)11-16(15)22-17/h3-5,10-11,23H,6-9,12H2,1-2H3,(H,26,27)
InChIKeyKRBRXEXTVPOZSP-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.37
Rot. Bonds3

About 3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 135523921) has the molecular formula C20H23BrN4O2S and a molecular weight of 463.40 g/mol. Its IUPAC name is 3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID135523921
Molecular FormulaC20H23BrN4O2S
Molecular Weight463.40 g/mol
Exact Mass462.07
IUPAC Name3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Nc3cc(Br)ccc3Nc3sccc32)CC1)C(=O)O
InChIInChI=1S/C20H23BrN4O2S/c1-20(2,19(26)27)12-24-6-8-25(9-7-24)17-14-5-10-28-18(14)23-15-4-3-13(21)11-16(15)22-17/h3-5,10-11,23H,6-9,12H2,1-2H3,(H,26,27)
InChIKeyKRBRXEXTVPOZSP-UHFFFAOYSA-N
XLogP4.37
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 135523921) is 3-[4-(7-bromo-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-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCN(C2=Nc3cc(Br)ccc3Nc3sccc32)CC1)C(=O)O.
What is the InChIKey of 3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KRBRXEXTVPOZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2S/c1-20(2,19(26)27)12-24-6-8-25(9-7-24)17-14-5-10-28-18(14)23-15-4-3-13(21)11-16(15)22-17/h3-5,10-11,23H,6-9,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 463.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135523921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).