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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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).