5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid

C16H15N3O3S — CID 166292303

IUPAC5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid
SMILESCSc1cccc2c1CN(C(=O)c1cnc(C(=O)O)cn1)CC2
InChIInChI=1S/C16H15N3O3S/c1-23-14-4-2-3-10-5-6-19(9-11(10)14)15(20)12-7-18-13(8-17-12)16(21)22/h2-4,7-8H,5-6,9H2,1H3,(H,21,22)
InChIKeySGOVSOQOPBYKRT-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.10
Rot. Bonds3

About 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid

5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid (PubChem CID 166292303) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid
PubChem CID166292303
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid
SMILESCSc1cccc2c1CN(C(=O)c1cnc(C(=O)O)cn1)CC2
InChIInChI=1S/C16H15N3O3S/c1-23-14-4-2-3-10-5-6-19(9-11(10)14)15(20)12-7-18-13(8-17-12)16(21)22/h2-4,7-8H,5-6,9H2,1H3,(H,21,22)
InChIKeySGOVSOQOPBYKRT-UHFFFAOYSA-N
XLogP2.10
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone
CID 166339371
(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-thieno[2,3-c]pyridin-4-ylmethanone
CID 166343267
(5-anilinopyrazin-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109284050
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylic acid
CID 43414633
5-(pyrrolidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 117213082
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103121100
(5-amino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81319420
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-2-ylmethanone
CID 114523309
3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
CID 109284060
3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-ylpyrazin-2-yl)methanone
CID 109274481
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212

Frequently Asked Questions

What is the IUPAC name of 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid (CID 166292303) is 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid is CSc1cccc2c1CN(C(=O)c1cnc(C(=O)O)cn1)CC2.
What is the InChIKey of 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid?
The InChIKey is SGOVSOQOPBYKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-23-14-4-2-3-10-5-6-19(9-11(10)14)15(20)12-7-18-13(8-17-12)16(21)22/h2-4,7-8H,5-6,9H2,1H3,(H,21,22).
What are the key properties of 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid?
5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 166292303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).