(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile

C24H16N2O2S — CID 2348106

IUPAC(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(sc3ccccc23)[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H16N2O2S/c25-14-19-21(15-7-6-10-17(13-15)27-16-8-2-1-3-9-16)23-22(28-24(19)26)18-11-4-5-12-20(18)29-23/h1-13,21H,26H2/t21-/m1/s1
InChIKeyZQQZJBCVJQRTTK-OAQYLSRUSA-N
MW396.47 g/mol
LogP5.91
Rot. Bonds3

About (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile

(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile (PubChem CID 2348106) has the molecular formula C24H16N2O2S and a molecular weight of 396.47 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
PubChem CID2348106
Molecular FormulaC24H16N2O2S
Molecular Weight396.47 g/mol
Exact Mass396.09
IUPAC Name(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(sc3ccccc23)[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H16N2O2S/c25-14-19-21(15-7-6-10-17(13-15)27-16-8-2-1-3-9-16)23-22(28-24(19)26)18-11-4-5-12-20(18)29-23/h1-13,21H,26H2/t21-/m1/s1
InChIKeyZQQZJBCVJQRTTK-OAQYLSRUSA-N
XLogP5.91
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 3153376
2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 825714
(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 876921
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4915894
2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 25249030
(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 5295204
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 155813563
2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
CID 19101000

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile (CID 2348106) is (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile is N#CC1=C(N)Oc2c(sc3ccccc23)[C@@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The InChIKey is ZQQZJBCVJQRTTK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H16N2O2S/c25-14-19-21(15-7-6-10-17(13-15)27-16-8-2-1-3-9-16)23-22(28-24(19)26)18-11-4-5-12-20(18)29-23/h1-13,21H,26H2/t21-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile has a molecular weight of 396.47 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 2348106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).