1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one

C13H12ClNOS — CID 116552251

IUPAC1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one
SMILESNc1cc(C(=O)CCc2cccs2)ccc1Cl
InChIInChI=1S/C13H12ClNOS/c14-11-5-3-9(8-12(11)15)13(16)6-4-10-2-1-7-17-10/h1-3,5,7-8H,4,6,15H2
InChIKeyHYJJGSULJQSOGV-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.80
Rot. Bonds4

About 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one

1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one (PubChem CID 116552251) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one
PubChem CID116552251
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC Name1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one
SMILESNc1cc(C(=O)CCc2cccs2)ccc1Cl
InChIInChI=1S/C13H12ClNOS/c14-11-5-3-9(8-12(11)15)13(16)6-4-10-2-1-7-17-10/h1-3,5,7-8H,4,6,15H2
InChIKeyHYJJGSULJQSOGV-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-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one
CID 105076244
1-(3,4-diethoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 114973274
1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 63774976
(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate
CID 7968151
2-chloro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]aniline
CID 79476185
1-(3,5-dichloro-2-pyridinyl)-3-thiophen-2-ylpropan-1-one
CID 79786683
6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one
CID 3042965
1-(2-chloro-6-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 114973239
1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropan-1-one
CID 114973227
4-(3-chlorophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 110676338
N-(4-amino-3-chlorophenyl)-4-thiophen-2-ylbutanamide
CID 82862241
3-amino-4-(2-thiophen-2-ylethylamino)benzamide
CID 43382673

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one (CID 116552251) is 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one is Nc1cc(C(=O)CCc2cccs2)ccc1Cl.
What is the InChIKey of 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is HYJJGSULJQSOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c14-11-5-3-9(8-12(11)15)13(16)6-4-10-2-1-7-17-10/h1-3,5,7-8H,4,6,15H2.
What are the key properties of 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one?
1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-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 1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 116552251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).