(2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone

C13H13NOS2 — CID 82073374

IUPAC(2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone
SMILESCCSc1ccc(C(=O)c2ccccc2N)s1
InChIInChI=1S/C13H13NOS2/c1-2-16-12-8-7-11(17-12)13(15)9-5-3-4-6-10(9)14/h3-8H,2,14H2,1H3
InChIKeyJKLPKNHKXPZJLM-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.67
Rot. Bonds4

About (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone

(2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone (PubChem CID 82073374) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone
PubChem CID82073374
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name(2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone
SMILESCCSc1ccc(C(=O)c2ccccc2N)s1
InChIInChI=1S/C13H13NOS2/c1-2-16-12-8-7-11(17-12)13(15)9-5-3-4-6-10(9)14/h3-8H,2,14H2,1H3
InChIKeyJKLPKNHKXPZJLM-UHFFFAOYSA-N
XLogP3.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone?
The IUPAC name of (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone (CID 82073374) is (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone.
What is the SMILES notation for (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone?
The canonical SMILES for (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone is CCSc1ccc(C(=O)c2ccccc2N)s1.
What is the InChIKey of (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone?
The InChIKey is JKLPKNHKXPZJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-2-16-12-8-7-11(17-12)13(15)9-5-3-4-6-10(9)14/h3-8H,2,14H2,1H3.
What are the key properties of (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone?
(2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone has a molecular weight of 263.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 82073374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).