1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione

C16H13ClO3S — CID 59961614

IUPAC1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1ccsc1Cc1cccc(Cl)c1
InChIInChI=1S/C16H13ClO3S/c1-10(18)14(19)9-15(20)13-5-6-21-16(13)8-11-3-2-4-12(17)7-11/h2-7H,8-9H2,1H3
InChIKeyQCKJFGNPLBRNBJ-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.72
Rot. Bonds6

About 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione

1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione (PubChem CID 59961614) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione
PubChem CID59961614
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Name1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1ccsc1Cc1cccc(Cl)c1
InChIInChI=1S/C16H13ClO3S/c1-10(18)14(19)9-15(20)13-5-6-21-16(13)8-11-3-2-4-12(17)7-11/h2-7H,8-9H2,1H3
InChIKeyQCKJFGNPLBRNBJ-UHFFFAOYSA-N
XLogP3.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid
CID 71775413
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
2-(3-chlorophenyl)-N-(methylcarbamothioyl)acetamide
CID 143657738
2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid
CID 71774860
1-(3-chlorophenyl)propan-2-one
CID 2734097
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 43836394
1-[5-[(3-chlorophenyl)methyl]-1,2-oxazol-4-yl]ethanone
CID 115093711
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119736981
ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 165177655
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-thiophen-2-ylacetamide
CID 51947501
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091371

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione?
The IUPAC name of 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione (CID 59961614) is 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione is CC(=O)C(=O)CC(=O)c1ccsc1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione?
The InChIKey is QCKJFGNPLBRNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3S/c1-10(18)14(19)9-15(20)13-5-6-21-16(13)8-11-3-2-4-12(17)7-11/h2-7H,8-9H2,1H3.
What are the key properties of 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione?
1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione has a molecular weight of 320.80 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione is sourced from PubChem (CID 59961614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).