1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone

C13H13NOS — CID 134836884

IUPAC1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C)c(-c2cccc(N)c2)s1
InChIInChI=1S/C13H13NOS/c1-8-6-12(9(2)15)16-13(8)10-4-3-5-11(14)7-10/h3-7H,14H2,1-2H3
InChIKeyWQHXNUBYZMRGJF-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.51
Rot. Bonds2

About 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone

1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone (PubChem CID 134836884) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone
PubChem CID134836884
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C)c(-c2cccc(N)c2)s1
InChIInChI=1S/C13H13NOS/c1-8-6-12(9(2)15)16-13(8)10-4-3-5-11(14)7-10/h3-7H,14H2,1-2H3
InChIKeyWQHXNUBYZMRGJF-UHFFFAOYSA-N
XLogP3.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.51
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

2-Acetyl-3-Amino-5-Phenylthiophene
CID 2807849
(2-Amino-5-ethylthiophen-3-yl)-phenylmethanone
CID 827127
(2-Amino-4,5-dimethylthiophen-3-yl)(phenyl)methanone
CID 615540
(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5336533
(2-Aminothiophen-3-yl)(phenyl)methanone
CID 644720
3-Amino-5-phenylthiophene-2-carboxamide
CID 2756534
3-Amino-4-chlorophenyl 2-thienyl ketone
CID 759286
(2E)-3-(3-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one
CID 5725884
(E)-1-(4-aminophenyl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 12332122
(2-Amino-5-phenyl-thiophen-3-yl)-phenyl-methanone
CID 28325476
(E)-3-(4-aminophenyl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one
CID 44435179
(4-Aminophenyl)(2-thienyl)methanone
CID 459408

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone (CID 134836884) is 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone is CC(=O)c1cc(C)c(-c2cccc(N)c2)s1.
What is the InChIKey of 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone?
The InChIKey is WQHXNUBYZMRGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-8-6-12(9(2)15)16-13(8)10-4-3-5-11(14)7-10/h3-7H,14H2,1-2H3.
What are the key properties of 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone?
1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone has a molecular weight of 231.32 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-aminophenyl)-4-methylthiophen-2-yl]ethanone is sourced from PubChem (CID 134836884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).