6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate

C19H13N2O4S- — CID 155598940

IUPAC6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate
SMILESCOC(=O)c1ccc2nc(-c3cccc4ccccc34)n(S(=O)[O-])c2c1
InChIInChI=1S/C19H14N2O4S/c1-25-19(22)13-9-10-16-17(11-13)21(26(23)24)18(20-16)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,23,24)/p-1
InChIKeyZADVHFPCHFCGKR-UHFFFAOYSA-M
MW365.39 g/mol
LogP3.29
Rot. Bonds3

About 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate

6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate (PubChem CID 155598940) has the molecular formula C19H13N2O4S- and a molecular weight of 365.39 g/mol. Its IUPAC name is 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate.

Molecular Properties

Compound Name6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate
PubChem CID155598940
Molecular FormulaC19H13N2O4S-
Molecular Weight365.39 g/mol
Exact Mass365.06
IUPAC Name6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate
SMILESCOC(=O)c1ccc2nc(-c3cccc4ccccc34)n(S(=O)[O-])c2c1
InChIInChI=1S/C19H14N2O4S/c1-25-19(22)13-9-10-16-17(11-13)21(26(23)24)18(20-16)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,23,24)/p-1
InChIKeyZADVHFPCHFCGKR-UHFFFAOYSA-M
XLogP3.29
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 164941932
6-(1-methoxyethenyl)-1-methyl-2-naphthalen-1-ylbenzimidazole
CID 155598973
methyl 3-methyl-2-quinolin-4-ylbenzimidazole-5-carboxylate
CID 139001927
methyl 1-(2-methoxyphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 164941917
methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 155599061
methyl 4-fluoro-3-naphthalen-1-ylbenzoate
CID 75488354
(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone
CID 155598914
methyl phenazine-2-carboxylate
CID 617185
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054
methyl 14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-11-carboxylate
CID 121386131
methyl 3-[cyclohexyl-[2-[2-(4-methoxycarbonylphenyl)benzimidazol-1-yl]acetyl]amino]benzoate;hydrochloride
CID 175289970

Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate?
The IUPAC name of 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate (CID 155598940) is 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate.
What is the SMILES notation for 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate?
The canonical SMILES for 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate is COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(S(=O)[O-])c2c1.
What is the InChIKey of 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate?
The InChIKey is ZADVHFPCHFCGKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N2O4S/c1-25-19(22)13-9-10-16-17(11-13)21(26(23)24)18(20-16)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,23,24)/p-1.
What are the key properties of 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate?
6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate has a molecular weight of 365.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate is sourced from PubChem (CID 155598940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).