N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide

C20H11NO3S — CID 4507476

IUPACN-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C20H11NO3S/c22-17(11-10-13-6-2-1-3-7-13)21-19-18-15(12-25-19)14-8-4-5-9-16(14)24-20(18)23/h1-9,12H,(H,21,22)
InChIKeyHCKZTENSXMZMMZ-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.00
Rot. Bonds1

About N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide

N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide (PubChem CID 4507476) has the molecular formula C20H11NO3S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide
PubChem CID4507476
Molecular FormulaC20H11NO3S
Molecular Weight345.38 g/mol
Exact Mass345.05
IUPAC NameN-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C20H11NO3S/c22-17(11-10-13-6-2-1-3-7-13)21-19-18-15(12-25-19)14-8-4-5-9-16(14)24-20(18)23/h1-9,12H,(H,21,22)
InChIKeyHCKZTENSXMZMMZ-UHFFFAOYSA-N
XLogP4.00
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide 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 N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide?
The IUPAC name of N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide (CID 4507476) is N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide.
What is the SMILES notation for N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide?
The canonical SMILES for N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)Nc1scc2c1c(=O)oc1ccccc12.
What is the InChIKey of N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide?
The InChIKey is HCKZTENSXMZMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO3S/c22-17(11-10-13-6-2-1-3-7-13)21-19-18-15(12-25-19)14-8-4-5-9-16(14)24-20(18)23/h1-9,12H,(H,21,22).
What are the key properties of N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide?
N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide has a molecular weight of 345.38 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxothieno[3,4-c]chromen-3-yl)-3-phenylprop-2-ynamide is sourced from PubChem (CID 4507476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).