1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one

C14H12ClNO2S — CID 3697225

IUPAC1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one
SMILESO=C(CC=NOCc1ccccc1)c1sccc1Cl
InChIInChI=1S/C14H12ClNO2S/c15-12-7-9-19-14(12)13(17)6-8-16-18-10-11-4-2-1-3-5-11/h1-5,7-9H,6,10H2
InChIKeyQYSWGDKPPBOTTI-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.18
Rot. Bonds6

About 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one

1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one (PubChem CID 3697225) has the molecular formula C14H12ClNO2S and a molecular weight of 293.77 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one
PubChem CID3697225
Molecular FormulaC14H12ClNO2S
Molecular Weight293.77 g/mol
Exact Mass293.03
IUPAC Name1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one
SMILESO=C(CC=NOCc1ccccc1)c1sccc1Cl
InChIInChI=1S/C14H12ClNO2S/c15-12-7-9-19-14(12)13(17)6-8-16-18-10-11-4-2-1-3-5-11/h1-5,7-9H,6,10H2
InChIKeyQYSWGDKPPBOTTI-UHFFFAOYSA-N
XLogP4.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one (CID 3697225) is 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one is O=C(CC=NOCc1ccccc1)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one?
The InChIKey is QYSWGDKPPBOTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c15-12-7-9-19-14(12)13(17)6-8-16-18-10-11-4-2-1-3-5-11/h1-5,7-9H,6,10H2.
What are the key properties of 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one?
1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one has a molecular weight of 293.77 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one is sourced from PubChem (CID 3697225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).