2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C21H12N2O3S — CID 164622215

IUPAC2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc2ccccc2s1
InChIInChI=1S/C21H12N2O3S/c22-10-13-17(16-9-11-5-1-4-8-15(11)27-16)18-19(26-20(13)23)12-6-2-3-7-14(12)25-21(18)24/h1-9,17H,23H2
InChIKeyQWWVXOKHLRWCRN-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.23
Rot. Bonds1

About 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 164622215) has the molecular formula C21H12N2O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID164622215
Molecular FormulaC21H12N2O3S
Molecular Weight372.41 g/mol
Exact Mass372.06
IUPAC Name2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc2ccccc2s1
InChIInChI=1S/C21H12N2O3S/c22-10-13-17(16-9-11-5-1-4-8-15(11)27-16)18-19(26-20(13)23)12-6-2-3-7-14(12)25-21(18)24/h1-9,17H,23H2
InChIKeyQWWVXOKHLRWCRN-UHFFFAOYSA-N
XLogP4.23
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile 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 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 164622215) is 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc2ccccc2s1.
What is the InChIKey of 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is QWWVXOKHLRWCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O3S/c22-10-13-17(16-9-11-5-1-4-8-15(11)27-16)18-19(26-20(13)23)12-6-2-3-7-14(12)25-21(18)24/h1-9,17H,23H2.
What are the key properties of 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 372.41 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 164622215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).