1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone

C20H17NOS — CID 58418510

IUPAC1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone
SMILESCC(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C20H17NOS/c1-14-18(13-23-20(14)15(2)22)21-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13H,1-2H3
InChIKeyBHXNJVFOPOBVCH-UHFFFAOYSA-N
MW319.43 g/mol
LogP5.43
Rot. Bonds4

About 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone

1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone (PubChem CID 58418510) has the molecular formula C20H17NOS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone
PubChem CID58418510
Molecular FormulaC20H17NOS
Molecular Weight319.43 g/mol
Exact Mass319.10
IUPAC Name1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone
SMILESCC(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C20H17NOS/c1-14-18(13-23-20(14)15(2)22)21-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13H,1-2H3
InChIKeyBHXNJVFOPOBVCH-UHFFFAOYSA-N
XLogP5.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzhydrylideneamino)-3-methoxy-N,N-dimethylthiophene-2-carboxamide
CID 59675443
iron;1-phenylethanone
CID 70488357
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-[5-(benzhydrylideneamino)-1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl]ethanone
CID 171819875
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
lithium 1-phenylethanone
CID 22269591
N-(2-methoxyphenyl)-1-phenyl-1-thiophen-3-ylmethanimine
CID 90459317
N-[3-(benzhydrylideneamino)thianthren-2-yl]-1,1-diphenylmethanimine
CID 134845676
methyl 5-acetyl-4-benzoyloxythiophene-3-carboxylate
CID 18399622
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone?
The IUPAC name of 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone (CID 58418510) is 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone is CC(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone?
The InChIKey is BHXNJVFOPOBVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NOS/c1-14-18(13-23-20(14)15(2)22)21-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13H,1-2H3.
What are the key properties of 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone?
1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone has a molecular weight of 319.43 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzhydrylideneamino)-3-methylthiophen-2-yl]ethanone is sourced from PubChem (CID 58418510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).