3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one

C13H12ClNOS — CID 107361538

IUPAC3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one
SMILESNc1cccc(CCC(=O)c2sccc2Cl)c1
InChIInChI=1S/C13H12ClNOS/c14-11-6-7-17-13(11)12(16)5-4-9-2-1-3-10(15)8-9/h1-3,6-8H,4-5,15H2
InChIKeyGCJINFCKUTYPIH-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.80
Rot. Bonds4

About 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one

3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one (PubChem CID 107361538) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one
PubChem CID107361538
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC Name3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one
SMILESNc1cccc(CCC(=O)c2sccc2Cl)c1
InChIInChI=1S/C13H12ClNOS/c14-11-6-7-17-13(11)12(16)5-4-9-2-1-3-10(15)8-9/h1-3,6-8H,4-5,15H2
InChIKeyGCJINFCKUTYPIH-UHFFFAOYSA-N
XLogP3.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one
CID 114969877
3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one
CID 116603355
(3-aminophenyl)-(3-chlorothiophen-2-yl)methanone
CID 80531807
3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one
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1-(2-amino-5-chloro-3-pyridinyl)-3-(3-aminophenyl)propan-1-one
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3-(3-aminophenyl)-1-(2-methylphenyl)propan-1-one
CID 116603454
N-(3-aminophenyl)-3-chloro-N-propylthiophene-2-carboxamide
CID 80643965
3-(3-aminophenyl)-N-(2,3-dichlorophenyl)propanamide
CID 28713636
3-(3-aminophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106784783
3-(3-aminophenyl)-1-(2-amino-3-pyridinyl)propan-1-one
CID 116603498
3-(3-aminophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropanamide
CID 80700446
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CID 80695067

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one (CID 107361538) is 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one is Nc1cccc(CCC(=O)c2sccc2Cl)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one?
The InChIKey is GCJINFCKUTYPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c14-11-6-7-17-13(11)12(16)5-4-9-2-1-3-10(15)8-9/h1-3,6-8H,4-5,15H2.
What are the key properties of 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one?
3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one has a molecular weight of 265.77 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one is sourced from PubChem (CID 107361538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).