acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine

C21H18N2O2S — CID 144937891

IUPACacetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine
SMILESCC(=O)O.[H]/N=C(\c1ccccc1)c1cn(-c2cccs2)c2ccccc12
InChIInChI=1S/C19H14N2S.C2H4O2/c20-19(14-7-2-1-3-8-14)16-13-21(18-11-6-12-22-18)17-10-5-4-9-15(16)17;1-2(3)4/h1-13,20H;1H3,(H,3,4)/b20-19+;
InChIKeyIIFDPXFGHYGROO-RZLHGTIFSA-N
MW362.45 g/mol
LogP5.20
Rot. Bonds3

About acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine

acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine (PubChem CID 144937891) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine.

Molecular Properties

Compound Nameacetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine
PubChem CID144937891
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Nameacetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine
SMILESCC(=O)O.[H]/N=C(\c1ccccc1)c1cn(-c2cccs2)c2ccccc12
InChIInChI=1S/C19H14N2S.C2H4O2/c20-19(14-7-2-1-3-8-14)16-13-21(18-11-6-12-22-18)17-10-5-4-9-15(16)17;1-2(3)4/h1-13,20H;1H3,(H,3,4)/b20-19+;
InChIKeyIIFDPXFGHYGROO-RZLHGTIFSA-N
XLogP5.20
TPSA66.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine?
The IUPAC name of acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine (CID 144937891) is acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine.
What is the SMILES notation for acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine?
The canonical SMILES for acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine is CC(=O)O.[H]/N=C(\c1ccccc1)c1cn(-c2cccs2)c2ccccc12.
What is the InChIKey of acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine?
The InChIKey is IIFDPXFGHYGROO-RZLHGTIFSA-N. The full InChI is InChI=1S/C19H14N2S.C2H4O2/c20-19(14-7-2-1-3-8-14)16-13-21(18-11-6-12-22-18)17-10-5-4-9-15(16)17;1-2(3)4/h1-13,20H;1H3,(H,3,4)/b20-19+;.
What are the key properties of acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine?
acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine has a molecular weight of 362.45 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;phenyl-(1-thiophen-2-ylindol-3-yl)methanimine is sourced from PubChem (CID 144937891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).