[2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate

C21H19N3O6S2 — CID 59855191

IUPAC[2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate
SMILESCOc1cc2ncn(-c3cc(OS(=O)(=O)c4ccccc4C)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C21H19N3O6S2/c1-12-6-4-5-7-18(12)32(26,27)30-17-10-19(31-20(17)21(22)25)24-11-23-13-8-15(28-2)16(29-3)9-14(13)24/h4-11H,1-3H3,(H2,22,25)
InChIKeyKWURWIUCRMFFFK-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.28
Rot. Bonds7

About [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate

[2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate (PubChem CID 59855191) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate
PubChem CID59855191
Molecular FormulaC21H19N3O6S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC Name[2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate
SMILESCOc1cc2ncn(-c3cc(OS(=O)(=O)c4ccccc4C)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C21H19N3O6S2/c1-12-6-4-5-7-18(12)32(26,27)30-17-10-19(31-20(17)21(22)25)24-11-23-13-8-15(28-2)16(29-3)9-14(13)24/h4-11H,1-3H3,(H2,22,25)
InChIKeyKWURWIUCRMFFFK-UHFFFAOYSA-N
XLogP3.28
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid
CID 57431381
3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 11743086
3-[(4-carbamoylphenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 59855193
3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 68885899
3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 68568805
methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate
CID 57431293
5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide
CID 142861083
5-(benzimidazol-1-yl)-3-phenylmethoxythiophene-2-carboxamide
CID 25263074
3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 24831471
5-(6-methoxybenzimidazol-1-yl)-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 53338692
methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate
CID 143592286
3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide
CID 59532577

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate?
The IUPAC name of [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate (CID 59855191) is [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate.
What is the SMILES notation for [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate?
The canonical SMILES for [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate is COc1cc2ncn(-c3cc(OS(=O)(=O)c4ccccc4C)c(C(N)=O)s3)c2cc1OC.
What is the InChIKey of [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate?
The InChIKey is KWURWIUCRMFFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c1-12-6-4-5-7-18(12)32(26,27)30-17-10-19(31-20(17)21(22)25)24-11-23-13-8-15(28-2)16(29-3)9-14(13)24/h4-11H,1-3H3,(H2,22,25).
What are the key properties of [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate?
[2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate has a molecular weight of 473.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate is sourced from PubChem (CID 59855191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).