3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide

C21H20N4O4S — CID 11743086

IUPAC3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
SMILESCOc1cc2ncn(-c3cc(OCc4cccc(N)c4)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C21H20N4O4S/c1-27-16-7-14-15(8-17(16)28-2)25(11-24-14)19-9-18(20(30-19)21(23)26)29-10-12-4-3-5-13(22)6-12/h3-9,11H,10,22H2,1-2H3,(H2,23,26)
InChIKeyZLNYTTROVPFOPQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.36
Rot. Bonds7

About 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide

3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide (PubChem CID 11743086) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
PubChem CID11743086
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
SMILESCOc1cc2ncn(-c3cc(OCc4cccc(N)c4)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C21H20N4O4S/c1-27-16-7-14-15(8-17(16)28-2)25(11-24-14)19-9-18(20(30-19)21(23)26)29-10-12-4-3-5-13(22)6-12/h3-9,11H,10,22H2,1-2H3,(H2,23,26)
InChIKeyZLNYTTROVPFOPQ-UHFFFAOYSA-N
XLogP3.36
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-carbamoylphenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 59855193
5-(benzimidazol-1-yl)-3-phenylmethoxythiophene-2-carboxamide
CID 25263074
3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 68885899
[2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate
CID 59855191
5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide
CID 142861083
3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 68568805
3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 24830198
5-(benzimidazol-1-yl)-3-[(2-chlorophenyl)methoxy]thiophene-2-carboxamide
CID 25263080
3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 24831471
methyl 5-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-methylphenyl)methoxy]thiophene-2-carboxylate
CID 57431293
5-imidazo[4,5-c]pyridin-3-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
CID 68764198
5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
CID 143036587

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide (CID 11743086) is 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide is COc1cc2ncn(-c3cc(OCc4cccc(N)c4)c(C(N)=O)s3)c2cc1OC.
What is the InChIKey of 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
The InChIKey is ZLNYTTROVPFOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-27-16-7-14-15(8-17(16)28-2)25(11-24-14)19-9-18(20(30-19)21(23)26)29-10-12-4-3-5-13(22)6-12/h3-9,11H,10,22H2,1-2H3,(H2,23,26).
What are the key properties of 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 11743086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).