2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate

C16H11N4O3S- — CID 163637578

IUPAC2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate
SMILESO=C1Cc2cnc(Nc3ccc([O-])c(O)c3)nc2-c2sccc2N1
InChIInChI=1S/C16H12N4O3S/c21-11-2-1-9(6-12(11)22)18-16-17-7-8-5-13(23)19-10-3-4-24-15(10)14(8)20-16/h1-4,6-7,21-22H,5H2,(H,19,23)(H,17,18,20)/p-1
InChIKeyIBMZOMXTKPMJPW-UHFFFAOYSA-M
MW339.36 g/mol
LogP2.22
Rot. Bonds2

About 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate

2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate (PubChem CID 163637578) has the molecular formula C16H11N4O3S- and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate.

Molecular Properties

Compound Name2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate
PubChem CID163637578
Molecular FormulaC16H11N4O3S-
Molecular Weight339.36 g/mol
Exact Mass339.06
IUPAC Name2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate
SMILESO=C1Cc2cnc(Nc3ccc([O-])c(O)c3)nc2-c2sccc2N1
InChIInChI=1S/C16H12N4O3S/c21-11-2-1-9(6-12(11)22)18-16-17-7-8-5-13(23)19-10-3-4-24-15(10)14(8)20-16/h1-4,6-7,21-22H,5H2,(H,19,23)(H,17,18,20)/p-1
InChIKeyIBMZOMXTKPMJPW-UHFFFAOYSA-M
XLogP2.22
TPSA110.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate with MolForge

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Related Compounds

2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852249
6-[[4,6-bis(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-1,3-dihydroindol-2-one
CID 160703504
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 59851987
9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851283
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 158241259
2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852180
2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852245
[3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium
CID 163921033

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate?
The IUPAC name of 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate (CID 163637578) is 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate.
What is the SMILES notation for 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate?
The canonical SMILES for 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate is O=C1Cc2cnc(Nc3ccc([O-])c(O)c3)nc2-c2sccc2N1.
What is the InChIKey of 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate?
The InChIKey is IBMZOMXTKPMJPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N4O3S/c21-11-2-1-9(6-12(11)22)18-16-17-7-8-5-13(23)19-10-3-4-24-15(10)14(8)20-16/h1-4,6-7,21-22H,5H2,(H,19,23)(H,17,18,20)/p-1.
What are the key properties of 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate?
2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate has a molecular weight of 339.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(8-oxo-3-thia-7,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-yl)amino]phenolate is sourced from PubChem (CID 163637578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).