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

C18H16N2O2S — CID 8613742

IUPAC(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1ccc(SC)cc1
InChIInChI=1S/C18H16N2O2S/c1-21-12-5-8-14-16(9-12)22-18(20)15(10-19)17(14)11-3-6-13(23-2)7-4-11/h3-9,17H,20H2,1-2H3/t17-/m1/s1
InChIKeyLMKZCIMWPDHLLY-QGZVFWFLSA-N
MW324.41 g/mol
LogP3.64
Rot. Bonds3

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

(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile (PubChem CID 8613742) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
PubChem CID8613742
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1ccc(SC)cc1
InChIInChI=1S/C18H16N2O2S/c1-21-12-5-8-14-16(9-12)22-18(20)15(10-19)17(14)11-3-6-13(23-2)7-4-11/h3-9,17H,20H2,1-2H3/t17-/m1/s1
InChIKeyLMKZCIMWPDHLLY-QGZVFWFLSA-N
XLogP3.64
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187
2-amino-7-(dimethylamino)-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 2844718
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
[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] 3,5-dichloro-4-methoxybenzoate
CID 19129046
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate
CID 171691965
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613713
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19124458
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile (CID 8613742) is (4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile is COc1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1ccc(SC)cc1.
What is the InChIKey of (4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is LMKZCIMWPDHLLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-21-12-5-8-14-16(9-12)22-18(20)15(10-19)17(14)11-3-6-13(23-2)7-4-11/h3-9,17H,20H2,1-2H3/t17-/m1/s1.
What are the key properties of (4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile?
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 8613742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).