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

C21H25BrN4O3S — CID 135523870

IUPAC3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1cc2c(s1)Nc1ccc(Br)cc1N=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C21H25BrN4O3S/c1-21(2,20(27)28)12-25-6-8-26(9-7-25)18-14-11-17(29-3)30-19(14)24-15-5-4-13(22)10-16(15)23-18/h4-5,10-11,24H,6-9,12H2,1-3H3,(H,27,28)
InChIKeyLDYVPPINMVAPII-UHFFFAOYSA-N
MW493.43 g/mol
LogP4.38
Rot. Bonds4

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

3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 135523870) has the molecular formula C21H25BrN4O3S and a molecular weight of 493.43 g/mol. Its IUPAC name is 3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID135523870
Molecular FormulaC21H25BrN4O3S
Molecular Weight493.43 g/mol
Exact Mass492.08
IUPAC Name3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1cc2c(s1)Nc1ccc(Br)cc1N=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C21H25BrN4O3S/c1-21(2,20(27)28)12-25-6-8-26(9-7-25)18-14-11-17(29-3)30-19(14)24-15-5-4-13(22)10-16(15)23-18/h4-5,10-11,24H,6-9,12H2,1-3H3,(H,27,28)
InChIKeyLDYVPPINMVAPII-UHFFFAOYSA-N
XLogP4.38
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523814
3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523921
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-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523896
4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid
CID 58613254
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
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-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane
CID 143205917
3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 143205900
2-[9-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepin-2-yl]but-2-enedioic acid
CID 136610609
4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 90224875
7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135570620

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-bromo-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-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 135523870) is 3-[4-(7-bromo-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-(7-bromo-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-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is COc1cc2c(s1)Nc1ccc(Br)cc1N=C2N1CCN(CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is LDYVPPINMVAPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3S/c1-21(2,20(27)28)12-25-6-8-26(9-7-25)18-14-11-17(29-3)30-19(14)24-15-5-4-13(22)10-16(15)23-18/h4-5,10-11,24H,6-9,12H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 493.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135523870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).