2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone

C13H13NOS — CID 116549460

IUPAC2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone
SMILESCc1ccsc1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H13NOS/c1-9-6-7-16-13(9)12(15)8-10-2-4-11(14)5-3-10/h2-7H,8,14H2,1H3
InChIKeyKZZWEFSEYLGKPD-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.06
Rot. Bonds3

About 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone

2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone (PubChem CID 116549460) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone
PubChem CID116549460
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone
SMILESCc1ccsc1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H13NOS/c1-9-6-7-16-13(9)12(15)8-10-2-4-11(14)5-3-10/h2-7H,8,14H2,1H3
InChIKeyKZZWEFSEYLGKPD-UHFFFAOYSA-N
XLogP3.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenyl)-1-(3-methylthiophen-2-yl)ethanone
CID 79992159
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
2-(furan-2-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 115795536
1-(3-methylthiophen-2-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 115795942
3-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116607807
2-(4,5-dihydro-1,3-oxazol-2-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 116826388
1-(3-methylthiophen-2-yl)-3-thiophen-3-ylpropan-1-one
CID 114972087
2-(3-methylthiophen-2-yl)-2-oxoacetamide
CID 116924521
2-(2-methyltetrazol-5-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 107063462
2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione
CID 162658724
5-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116610071
2-(4-aminophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 107129670

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone (CID 116549460) is 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone is Cc1ccsc1C(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone?
The InChIKey is KZZWEFSEYLGKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-9-6-7-16-13(9)12(15)8-10-2-4-11(14)5-3-10/h2-7H,8,14H2,1H3.
What are the key properties of 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone?
2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone has a molecular weight of 231.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 116549460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).