5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid

C21H15N5O5S — CID 91242313

IUPAC5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid
SMILESCc1nccc2[nH]c(=O)c(C(=O)N=C=S)cc12.Cc1nccc2[nH]c(=O)c(C(=O)O)cc12
InChIInChI=1S/C11H7N3O2S.C10H8N2O3/c1-6-7-4-8(10(15)13-5-17)11(16)14-9(7)2-3-12-6;1-5-6-4-7(10(14)15)9(13)12-8(6)2-3-11-5/h2-4H,1H3,(H,14,16);2-4H,1H3,(H,12,13)(H,14,15)
InChIKeyCXZQOOGSCQRGHD-UHFFFAOYSA-N
MW449.45 g/mol
LogP2.40
Rot. Bonds2

About 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid

5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid (PubChem CID 91242313) has the molecular formula C21H15N5O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid
PubChem CID91242313
Molecular FormulaC21H15N5O5S
Molecular Weight449.45 g/mol
Exact Mass449.08
IUPAC Name5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid
SMILESCc1nccc2[nH]c(=O)c(C(=O)N=C=S)cc12.Cc1nccc2[nH]c(=O)c(C(=O)O)cc12
InChIInChI=1S/C11H7N3O2S.C10H8N2O3/c1-6-7-4-8(10(15)13-5-17)11(16)14-9(7)2-3-12-6;1-5-6-4-7(10(14)15)9(13)12-8(6)2-3-11-5/h2-4H,1H3,(H,14,16);2-4H,1H3,(H,12,13)(H,14,15)
InChIKeyCXZQOOGSCQRGHD-UHFFFAOYSA-N
XLogP2.40
TPSA158.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-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

N'-acetyl-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbohydrazide
CID 20679481
4-methyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 69027498
N-cycloheptyl-5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxamide
CID 6009357
5,6-dimethyl-2-oxo-1H-quinoline-3-carboxylic acid
CID 114553133
ethane;5-methyl-1H-1,6-naphthyridin-2-one
CID 143136262
trimethyl-(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)silane
CID 176810006
2-methyl-1H-pyrrolo[3,2-c]pyridine-4-carboxylic acid
CID 130047563
3-amino-2-methylpyridine-4-carboxylic acid
CID 14447106
2-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxylic acid
CID 133054559
3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
CID 756804
5,6,7-trimethoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 22690296
2-iodo-1H-pyrrolo[3,2-c]pyridine-4-carboxylic acid
CID 123135043

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid?
The IUPAC name of 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid (CID 91242313) is 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid is Cc1nccc2[nH]c(=O)c(C(=O)N=C=S)cc12.Cc1nccc2[nH]c(=O)c(C(=O)O)cc12.
What is the InChIKey of 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid?
The InChIKey is CXZQOOGSCQRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S.C10H8N2O3/c1-6-7-4-8(10(15)13-5-17)11(16)14-9(7)2-3-12-6;1-5-6-4-7(10(14)15)9(13)12-8(6)2-3-11-5/h2-4H,1H3,(H,14,16);2-4H,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid?
5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid has a molecular weight of 449.45 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-1H-1,6-naphthyridine-3-carbonyl isothiocyanate;5-methyl-2-oxo-1H-1,6-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 91242313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).