13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid

C12H5BrN4O3S — CID 167139030

IUPAC13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C12H5BrN4O3S/c13-6-3-17-11(21-6)7-9(16-17)8-5(15-10(7)18)1-4(2-14-8)12(19)20/h1-3H,(H,15,18)(H,19,20)
InChIKeyGAXSTRMZPKVRMD-UHFFFAOYSA-N
MW365.17 g/mol
LogP2.25
Rot. Bonds1

About 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid

13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid (PubChem CID 167139030) has the molecular formula C12H5BrN4O3S and a molecular weight of 365.17 g/mol. Its IUPAC name is 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid
PubChem CID167139030
Molecular FormulaC12H5BrN4O3S
Molecular Weight365.17 g/mol
Exact Mass363.93
IUPAC Name13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C12H5BrN4O3S/c13-6-3-17-11(21-6)7-9(16-17)8-5(15-10(7)18)1-4(2-14-8)12(19)20/h1-3H,(H,15,18)(H,19,20)
InChIKeyGAXSTRMZPKVRMD-UHFFFAOYSA-N
XLogP2.25
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid with MolForge

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Related Compounds

5-[[2-(3,3-Difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one
CID 167139019
5-[[2-(3,3-Difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one
CID 167139648
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(3-fluoroazetidin-1-yl)acetamide
CID 167139793
5-[[2-[1-(2-Fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
CID 170635870
US20240109917, Example 134
CID 164548002
13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid
CID 164547115
6-Methyl-5-[(2-pyridin-2-ylpyrazolo[5,1-b][1,3]thiazole-7-carbonyl)amino]pyridine-3-carboxylic acid
CID 164547116
5-[[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
CID 164547127
3-[5-[2-(2,2-Dimethylpyrrolidin-1-yl)ethylcarbamoyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]benzoic acid
CID 164547156
tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate
CID 164547326
N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide
CID 164547332
2-(azepan-1-yl)-N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)acetamide
CID 164547456

Frequently Asked Questions

What is the IUPAC name of 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid?
The IUPAC name of 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid (CID 167139030) is 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid.
What is the SMILES notation for 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid?
The canonical SMILES for 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid is O=C(O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12.
What is the InChIKey of 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid?
The InChIKey is GAXSTRMZPKVRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrN4O3S/c13-6-3-17-11(21-6)7-9(16-17)8-5(15-10(7)18)1-4(2-14-8)12(19)20/h1-3H,(H,15,18)(H,19,20).
What are the key properties of 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid?
13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid has a molecular weight of 365.17 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid is sourced from PubChem (CID 167139030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).