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

C21H26N4O3S — CID 135523814

IUPAC3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1cc2c(s1)Nc1ccccc1N=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C21H26N4O3S/c1-21(2,20(26)27)13-24-8-10-25(11-9-24)18-14-12-17(28-3)29-19(14)23-16-7-5-4-6-15(16)22-18/h4-7,12,23H,8-11,13H2,1-3H3,(H,26,27)
InChIKeyXTIUYYVCOGCEPG-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.62
Rot. Bonds4

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

3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 135523814) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID135523814
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1cc2c(s1)Nc1ccccc1N=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C21H26N4O3S/c1-21(2,20(26)27)13-24-8-10-25(11-9-24)18-14-12-17(28-3)29-19(14)23-16-7-5-4-6-15(16)22-18/h4-7,12,23H,8-11,13H2,1-3H3,(H,26,27)
InChIKeyXTIUYYVCOGCEPG-UHFFFAOYSA-N
XLogP3.62
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523870
3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523921
2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523896
tert-butyl N-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propyl]carbamate
CID 146660770
3-[4-(3,7-dibromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523926
2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523915
[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine
CID 162122170
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate
CID 135998136
4-[4-(3-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523838

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 135523814) is 3-[4-(2-methoxy-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-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is COc1cc2c(s1)Nc1ccccc1N=C2N1CCN(CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is XTIUYYVCOGCEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-21(2,20(26)27)13-24-8-10-25(11-9-24)18-14-12-17(28-3)29-19(14)23-16-7-5-4-6-15(16)22-18/h4-7,12,23H,8-11,13H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 414.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135523814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).