2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile

C17H15N3OS — CID 2838879

IUPAC2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
InChIInChI=1S/C17H15N3OS/c1-22-12-5-2-10(3-6-12)16-13-7-4-11(19)8-15(13)21-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3
InChIKeyVMJIVDKCGDCKKD-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.21
Rot. Bonds2

About 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile

2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile (PubChem CID 2838879) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
PubChem CID2838879
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
InChIInChI=1S/C17H15N3OS/c1-22-12-5-2-10(3-6-12)16-13-7-4-11(19)8-15(13)21-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3
InChIKeyVMJIVDKCGDCKKD-UHFFFAOYSA-N
XLogP3.21
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-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 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile (CID 2838879) is 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile is CSc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1.
What is the InChIKey of 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is VMJIVDKCGDCKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-22-12-5-2-10(3-6-12)16-13-7-4-11(19)8-15(13)21-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3.
What are the key properties of 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 309.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2838879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).