2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile

C17H14N2O2S — CID 4678187

IUPAC2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1
InChIInChI=1S/C17H14N2O2S/c1-22-12-5-2-10(3-6-12)16-13-7-4-11(20)8-15(13)21-17(19)14(16)9-18/h2-8,16,20H,19H2,1H3
InChIKeyKRLMWYSXJTTWKX-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.33
Rot. Bonds2

About 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile

2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile (PubChem CID 4678187) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
PubChem CID4678187
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1
InChIInChI=1S/C17H14N2O2S/c1-22-12-5-2-10(3-6-12)16-13-7-4-11(20)8-15(13)21-17(19)14(16)9-18/h2-8,16,20H,19H2,1H3
InChIKeyKRLMWYSXJTTWKX-UHFFFAOYSA-N
XLogP3.33
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
2-amino-7-(dimethylamino)-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 2844718
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 8613742
2-amino-7-hydroxy-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 2835001
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858
2-amino-7-hydroxy-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2837584
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile
CID 915024
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19124413
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate
CID 171691965

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile (CID 4678187) is 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile is CSc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1.
What is the InChIKey of 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is KRLMWYSXJTTWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-22-12-5-2-10(3-6-12)16-13-7-4-11(20)8-15(13)21-17(19)14(16)9-18/h2-8,16,20H,19H2,1H3.
What are the key properties of 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 4678187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).