2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile

C17H10N2O3S — CID 3659870

IUPAC2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccsc1
InChIInChI=1S/C17H10N2O3S/c18-7-11-13(9-5-6-23-8-9)14-15(22-16(11)19)10-3-1-2-4-12(10)21-17(14)20/h1-6,8,13H,19H2
InChIKeyRGLBXTCKGRPLSF-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.07
Rot. Bonds1

About 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 3659870) has the molecular formula C17H10N2O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID3659870
Molecular FormulaC17H10N2O3S
Molecular Weight322.35 g/mol
Exact Mass322.04
IUPAC Name2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccsc1
InChIInChI=1S/C17H10N2O3S/c18-7-11-13(9-5-6-23-8-9)14-15(22-16(11)19)10-3-1-2-4-12(10)21-17(14)20/h1-6,8,13H,19H2
InChIKeyRGLBXTCKGRPLSF-UHFFFAOYSA-N
XLogP3.07
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl)phenyl thiophene-2-carboxylate
CID 4248572
2-amino-5-oxo-4-(2-thienyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815058
2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 164622215
2-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-c]chromen-5-one
CID 172449662
ethyl 6-amino-5-cyano-4-{4-[(4-fluorophenoxy)methyl]-5-methyl(2-thienyl)}-2-me thyl-4H-pyran-3-carboxylate
CID 3151528
4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491831
6-Fluoro-2-oxo-3-thiophen-2-ylchromene-8-carbonitrile
CID 178068724
4-(2-Amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl 2-thiophenecarboxylate
CID 574260
2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2838991
8-Amino-5-hydroxy-4-methyl-2-oxo-10-(thiophen-2-yl)-2h,10h-pyrano[2,3-h]chromene-9-carbonitrile
CID 101562244
2-Oxo-3-thiophen-2-ylchromene-4-carbonitrile
CID 134989790
2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile
CID 138978615

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 3659870) is 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccsc1.
What is the InChIKey of 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is RGLBXTCKGRPLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O3S/c18-7-11-13(9-5-6-23-8-9)14-15(22-16(11)19)10-3-1-2-4-12(10)21-17(14)20/h1-6,8,13H,19H2.
What are the key properties of 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 322.35 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-thiophen-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 3659870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).