(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile

C21H14N2O3S — CID 92652799

IUPAC(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
SMILESCSc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H14N2O3S/c1-27-12-8-6-11(7-9-12)16-15(10-22)21(23)26-20-17(16)18(24)13-4-2-3-5-14(13)19(20)25/h2-9,16H,23H2,1H3/t16-/m1/s1
InChIKeySUOIJIDQTSNXLW-MRXNPFEDSA-N
MW374.42 g/mol
LogP3.55
Rot. Bonds2

About (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile

(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile (PubChem CID 92652799) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
PubChem CID92652799
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC Name(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
SMILESCSc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H14N2O3S/c1-27-12-8-6-11(7-9-12)16-15(10-22)21(23)26-20-17(16)18(24)13-4-2-3-5-14(13)19(20)25/h2-9,16H,23H2,1H3/t16-/m1/s1
InChIKeySUOIJIDQTSNXLW-MRXNPFEDSA-N
XLogP3.55
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929
(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353433
(4R)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353432
2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571
(4S)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611998
(4R)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 51603575
2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 25249030
2-amino-4-(2-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 102301020
(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611974
2-amino-4-(2-methoxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 2844703
(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 1069916

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile (CID 92652799) is (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile is CSc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The InChIKey is SUOIJIDQTSNXLW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H14N2O3S/c1-27-12-8-6-11(7-9-12)16-15(10-22)21(23)26-20-17(16)18(24)13-4-2-3-5-14(13)19(20)25/h2-9,16H,23H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile has a molecular weight of 374.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile is sourced from PubChem (CID 92652799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).