[5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid

C16H14N3O4PS — CID 44626939

IUPAC[5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESNc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccsc1
InChIInChI=1S/C16H14N3O4PS/c17-11-2-1-3-12-15(11)18-16(19(12)8-10-6-7-25-9-10)13-4-5-14(23-13)24(20,21)22/h1-7,9H,8,17H2,(H2,20,21,22)
InChIKeyDVMJQHFIJCSSMK-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.79
Rot. Bonds4

About [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid

[5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (PubChem CID 44626939) has the molecular formula C16H14N3O4PS and a molecular weight of 375.35 g/mol. Its IUPAC name is [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
PubChem CID44626939
Molecular FormulaC16H14N3O4PS
Molecular Weight375.35 g/mol
Exact Mass375.04
IUPAC Name[5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESNc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccsc1
InChIInChI=1S/C16H14N3O4PS/c17-11-2-1-3-12-15(11)18-16(19(12)8-10-6-7-25-9-10)13-4-5-14(23-13)24(20,21)22/h1-7,9H,8,17H2,(H2,20,21,22)
InChIKeyDVMJQHFIJCSSMK-UHFFFAOYSA-N
XLogP2.79
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (CID 44626939) is [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccsc1.
What is the InChIKey of [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The InChIKey is DVMJQHFIJCSSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3O4PS/c17-11-2-1-3-12-15(11)18-16(19(12)8-10-6-7-25-9-10)13-4-5-14(23-13)24(20,21)22/h1-7,9H,8,17H2,(H2,20,21,22).
What are the key properties of [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
[5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid has a molecular weight of 375.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-1-(thiophen-3-ylmethyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 44626939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).