3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione

C17H15NO2S — CID 22550486

IUPAC3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione
SMILESCc1ccsc1CCNc1c(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C17H15NO2S/c1-11-8-10-21-13(11)7-9-18-15-14(16(19)17(15)20)12-5-3-2-4-6-12/h2-6,8,10,18H,7,9H2,1H3
InChIKeyRZTNRBWDOMJJCG-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.97
Rot. Bonds5

About 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione

3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione (PubChem CID 22550486) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione
PubChem CID22550486
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione
SMILESCc1ccsc1CCNc1c(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C17H15NO2S/c1-11-8-10-21-13(11)7-9-18-15-14(16(19)17(15)20)12-5-3-2-4-6-12/h2-6,8,10,18H,7,9H2,1H3
InChIKeyRZTNRBWDOMJJCG-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione (CID 22550486) is 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione is Cc1ccsc1CCNc1c(-c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione?
The InChIKey is RZTNRBWDOMJJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11-8-10-21-13(11)7-9-18-15-14(16(19)17(15)20)12-5-3-2-4-6-12/h2-6,8,10,18H,7,9H2,1H3.
What are the key properties of 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione?
3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione has a molecular weight of 297.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylthiophen-2-yl)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).