2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile

C21H16N2OS — CID 2840527

IUPAC2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
InChIInChI=1S/C21H16N2OS/c1-25-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)24-21(23)18(19)12-22/h2-11,19H,23H2,1H3
InChIKeyFJWOJCWFIRKDRZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.78
Rot. Bonds2

About 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 2840527) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID2840527
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
InChIInChI=1S/C21H16N2OS/c1-25-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)24-21(23)18(19)12-22/h2-11,19H,23H2,1H3
InChIKeyFJWOJCWFIRKDRZ-UHFFFAOYSA-N
XLogP4.78
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 2840527) is 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile is CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1.
What is the InChIKey of 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is FJWOJCWFIRKDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c1-25-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)24-21(23)18(19)12-22/h2-11,19H,23H2,1H3.
What are the key properties of 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 344.44 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylsulfanylphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 2840527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).