(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile

C21H16N2OS — CID 968484

IUPAC(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCSc1ccc([C@@H]2C(C#N)=C(N)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C21H16N2OS/c1-25-15-9-6-14(7-10-15)19-17(12-22)21(23)24-18-11-8-13-4-2-3-5-16(13)20(18)19/h2-11,19H,23H2,1H3/t19-/m1/s1
InChIKeyKOPHWOKRKUZDHV-LJQANCHMSA-N
MW344.44 g/mol
LogP4.78
Rot. Bonds2

About (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile

(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 968484) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID968484
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCSc1ccc([C@@H]2C(C#N)=C(N)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C21H16N2OS/c1-25-15-9-6-14(7-10-15)19-17(12-22)21(23)24-18-11-8-13-4-2-3-5-16(13)20(18)19/h2-11,19H,23H2,1H3/t19-/m1/s1
InChIKeyKOPHWOKRKUZDHV-LJQANCHMSA-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

Analyze (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
CID 689158
3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 2839492
(1S)-3-amino-1-(3-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 6989223
3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 5300991
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968492
(1R)-3-amino-1-propan-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 124672186
(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 968497

Frequently Asked Questions

What is the IUPAC name of (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 968484) is (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile is CSc1ccc([C@@H]2C(C#N)=C(N)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is KOPHWOKRKUZDHV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H16N2OS/c1-25-15-9-6-14(7-10-15)19-17(12-22)21(23)24-18-11-8-13-4-2-3-5-16(13)20(18)19/h2-11,19H,23H2,1H3/t19-/m1/s1.
What are the key properties of (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile?
(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-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 (1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 968484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).