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

C20H22Br2N4O2S — CID 135523926

IUPAC3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Nc3cc(Br)ccc3Nc3scc(Br)c32)CC1)C(=O)O
InChIInChI=1S/C20H22Br2N4O2S/c1-20(2,19(27)28)11-25-5-7-26(8-6-25)17-16-13(22)10-29-18(16)24-14-4-3-12(21)9-15(14)23-17/h3-4,9-10,24H,5-8,11H2,1-2H3,(H,27,28)
InChIKeyNOXBGWFTFUUOIA-UHFFFAOYSA-N
MW542.30 g/mol
LogP5.14
Rot. Bonds3

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

3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 135523926) has the molecular formula C20H22Br2N4O2S and a molecular weight of 542.30 g/mol. Its IUPAC name is 3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID135523926
Molecular FormulaC20H22Br2N4O2S
Molecular Weight542.30 g/mol
Exact Mass539.98
IUPAC Name3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Nc3cc(Br)ccc3Nc3scc(Br)c32)CC1)C(=O)O
InChIInChI=1S/C20H22Br2N4O2S/c1-20(2,19(27)28)11-25-5-7-26(8-6-25)17-16-13(22)10-29-18(16)24-14-4-3-12(21)9-15(14)23-17/h3-4,9-10,24H,5-8,11H2,1-2H3,(H,27,28)
InChIKeyNOXBGWFTFUUOIA-UHFFFAOYSA-N
XLogP5.14
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.30
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 135523926) is 3-[4-(3,7-dibromo-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-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCN(C2=Nc3cc(Br)ccc3Nc3scc(Br)c32)CC1)C(=O)O.
What is the InChIKey of 3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NOXBGWFTFUUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N4O2S/c1-20(2,19(27)28)11-25-5-7-26(8-6-25)17-16-13(22)10-29-18(16)24-14-4-3-12(21)9-15(14)23-17/h3-4,9-10,24H,5-8,11H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 542.30 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135523926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).