2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

About 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 147367723) has the molecular formula C29H23N8O2S+ and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

Compound Name	2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
PubChem CID	147367723
Molecular Formula	C29H23N8O2S+
Molecular Weight	547.62 g/mol
Exact Mass	547.17
IUPAC Name	2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILES	Cc1nnc(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)[nH][n+]5cccnc45)n(-c4ccccc4)c(=O)c23)s1
InChI	InChI=1S/C29H22N8O2S/c1-17(32-28(38)25-26(30)35-36-15-7-14-31-27(25)36)22-16-20-9-6-8-19(12-13-23-34-33-18(2)40-23)24(20)29(39)37(22)21-10-4-3-5-11-21/h3-11,14-17H,1-2H3,(H3,30,32,35,38)/p+1
InChIKey	OFXMVSDXTOQUBG-UHFFFAOYSA-O
XLogP	3.09
TPSA	135.68 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 147367723) is 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is Cc1nnc(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)[nH][n+]5cccnc45)n(-c4ccccc4)c(=O)c23)s1.

What is the InChIKey of 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is OFXMVSDXTOQUBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H22N8O2S/c1-17(32-28(38)25-26(30)35-36-15-7-14-31-27(25)36)22-16-20-9-6-8-19(12-13-23-34-33-18(2)40-23)24(20)29(39)37(22)21-10-4-3-5-11-21/h3-11,14-17H,1-2H3,(H3,30,32,35,38)/p+1.

What are the key properties of 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 147367723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).