CID 67620713

C17H19N3NaO3S — CID 67620713

IUPAC—
SMILESCOCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.[Na]
InChIInChI=1S/C17H19N3O3S.Na/c1-12-15(18-8-7-16(12)23-10-9-22-2)11-24(21)17-19-13-5-3-4-6-14(13)20-17;/h3-8H,9-11H2,1-2H3,(H,19,20);
InChIKeyYOHYYSXLZHQGFC-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.22
Rot. Bonds7

About CID 67620713

CID 67620713 (PubChem CID 67620713) has the molecular formula C17H19N3NaO3S and a molecular weight of 368.41 g/mol.

Molecular Properties

Compound NameCID 67620713
PubChem CID67620713
Molecular FormulaC17H19N3NaO3S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name—
SMILESCOCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.[Na]
InChIInChI=1S/C17H19N3O3S.Na/c1-12-15(18-8-7-16(12)23-10-9-22-2)11-24(21)17-19-13-5-3-4-6-14(13)20-17;/h3-8H,9-11H2,1-2H3,(H,19,20);
InChIKeyYOHYYSXLZHQGFC-UHFFFAOYSA-N
XLogP2.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 67620713 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

C18H21N3NaO3S
CID 131849629
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
CID 131708971
CID 131708971
2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 15166270
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173335838
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
methanamine;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 142854195
sodium;hydride;2-[[4-(2-methoxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 173309556

Frequently Asked Questions

What is the IUPAC name of CID 67620713?
The IUPAC name of CID 67620713 (CID 67620713) is not available.
What is the SMILES notation for CID 67620713?
The canonical SMILES for CID 67620713 is COCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.[Na].
What is the InChIKey of CID 67620713?
The InChIKey is YOHYYSXLZHQGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S.Na/c1-12-15(18-8-7-16(12)23-10-9-22-2)11-24(21)17-19-13-5-3-4-6-14(13)20-17;/h3-8H,9-11H2,1-2H3,(H,19,20);.
What are the key properties of CID 67620713?
CID 67620713 has a molecular weight of 368.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67620713 is sourced from PubChem (CID 67620713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).