CID 131708971

C18H21N3NaO3S — CID 131708971

IUPAC—
SMILES[2H]C([2H])([2H])OCCCOc1ccnc(C[S@](=O)c2nc3ccccc3[nH]2)c1C.[Na]
InChIInChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);/t25-;/m0./s1/i2D3;
InChIKeyMLQSMKIAIQJZSZ-AEPDTUAESA-N
MW385.46 g/mol
LogP2.61
Rot. Bonds9

About CID 131708971

CID 131708971 (PubChem CID 131708971) has the molecular formula C18H21N3NaO3S and a molecular weight of 385.46 g/mol.

Molecular Properties

Compound NameCID 131708971
PubChem CID131708971
Molecular FormulaC18H21N3NaO3S
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC Name—
SMILES[2H]C([2H])([2H])OCCCOc1ccnc(C[S@](=O)c2nc3ccccc3[nH]2)c1C.[Na]
InChIInChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);/t25-;/m0./s1/i2D3;
InChIKeyMLQSMKIAIQJZSZ-AEPDTUAESA-N
XLogP2.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 131708971 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 67620713
CID 67620713
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 15166270
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173335838
methanamine;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 142854195
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;1H-pyrrole
CID 141271129

Frequently Asked Questions

What is the IUPAC name of CID 131708971?
The IUPAC name of CID 131708971 (CID 131708971) is not available.
What is the SMILES notation for CID 131708971?
The canonical SMILES for CID 131708971 is [2H]C([2H])([2H])OCCCOc1ccnc(C[S@](=O)c2nc3ccccc3[nH]2)c1C.[Na].
What is the InChIKey of CID 131708971?
The InChIKey is MLQSMKIAIQJZSZ-AEPDTUAESA-N. The full InChI is InChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);/t25-;/m0./s1/i2D3;.
What are the key properties of CID 131708971?
CID 131708971 has a molecular weight of 385.46 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131708971 is sourced from PubChem (CID 131708971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).