(E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one

C21H17NOS — CID 6050996

IUPAC(E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)c3cccs3)ccc21
InChIInChI=1S/C21H17NOS/c1-2-22-18-7-4-3-6-16(18)17-14-15(9-11-19(17)22)10-12-20(23)21-8-5-13-24-21/h3-14H,2H2,1H3/b12-10+
InChIKeyADAFURAUUUCJFD-ZRDIBKRKSA-N
MW331.44 g/mol
LogP5.77
Rot. Bonds4

About (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 6050996) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID6050996
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name(E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)c3cccs3)ccc21
InChIInChI=1S/C21H17NOS/c1-2-22-18-7-4-3-6-16(18)17-14-15(9-11-19(17)22)10-12-20(23)21-8-5-13-24-21/h3-14H,2H2,1H3/b12-10+
InChIKeyADAFURAUUUCJFD-ZRDIBKRKSA-N
XLogP5.77
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one (CID 6050996) is (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one is CCn1c2ccccc2c2cc(/C=C/C(=O)c3cccs3)ccc21.
What is the InChIKey of (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is ADAFURAUUUCJFD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H17NOS/c1-2-22-18-7-4-3-6-16(18)17-14-15(9-11-19(17)22)10-12-20(23)21-8-5-13-24-21/h3-14H,2H2,1H3/b12-10+.
What are the key properties of (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 331.44 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9-ethylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 6050996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).