2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine

C28H30B2N2O2S — CID 88903263

IUPAC2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine
SMILESC=c1/c(=C\C=C\B(OCCN)c2ccccc2)sc2ccc(B(OCCN)c3ccccc3)cc12
InChIInChI=1S/C28H30B2N2O2S/c1-22-26-21-25(30(34-20-18-32)24-11-6-3-7-12-24)14-15-28(26)35-27(22)13-8-16-29(33-19-17-31)23-9-4-2-5-10-23/h2-16,21H,1,17-20,31-32H2/b16-8+,27-13+
InChIKeyFNQJMSYYSDREGN-OPLJQIKXSA-N
MW480.25 g/mol
LogP1.14
Rot. Bonds11

About 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine

2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine (PubChem CID 88903263) has the molecular formula C28H30B2N2O2S and a molecular weight of 480.25 g/mol. Its IUPAC name is 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine.

Molecular Properties

Compound Name2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine
PubChem CID88903263
Molecular FormulaC28H30B2N2O2S
Molecular Weight480.25 g/mol
Exact Mass480.22
IUPAC Name2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine
SMILESC=c1/c(=C\C=C\B(OCCN)c2ccccc2)sc2ccc(B(OCCN)c3ccccc3)cc12
InChIInChI=1S/C28H30B2N2O2S/c1-22-26-21-25(30(34-20-18-32)24-11-6-3-7-12-24)14-15-28(26)35-27(22)13-8-16-29(33-19-17-31)23-9-4-2-5-10-23/h2-16,21H,1,17-20,31-32H2/b16-8+,27-13+
InChIKeyFNQJMSYYSDREGN-OPLJQIKXSA-N
XLogP1.14
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.25
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine?
The IUPAC name of 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine (CID 88903263) is 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine.
What is the SMILES notation for 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine?
The canonical SMILES for 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine is C=c1/c(=C\C=C\B(OCCN)c2ccccc2)sc2ccc(B(OCCN)c3ccccc3)cc12.
What is the InChIKey of 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine?
The InChIKey is FNQJMSYYSDREGN-OPLJQIKXSA-N. The full InChI is InChI=1S/C28H30B2N2O2S/c1-22-26-21-25(30(34-20-18-32)24-11-6-3-7-12-24)14-15-28(26)35-27(22)13-8-16-29(33-19-17-31)23-9-4-2-5-10-23/h2-16,21H,1,17-20,31-32H2/b16-8+,27-13+.
What are the key properties of 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine?
2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine has a molecular weight of 480.25 g/mol, XLogP of 1.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E,3E)-3-[5-[2-aminoethoxy(phenyl)boranyl]-3-methylidene-1-benzothiophen-2-ylidene]prop-1-enyl]-phenylboranyl]oxyethanamine is sourced from PubChem (CID 88903263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).