2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C22H19FN2O3S — CID 3151526

IUPAC2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1
InChIInChI=1S/C22H19FN2O3S/c1-12-13(11-27-15-7-5-14(23)6-8-15)9-19(29-12)20-16(10-24)22(25)28-18-4-2-3-17(26)21(18)20/h5-9,20H,2-4,11,25H2,1H3
InChIKeyBYIRIXVAWMMZDP-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.59
Rot. Bonds4

About 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 3151526) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID3151526
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1
InChIInChI=1S/C22H19FN2O3S/c1-12-13(11-27-15-7-5-14(23)6-8-15)9-19(29-12)20-16(10-24)22(25)28-18-4-2-3-17(26)21(18)20/h5-9,20H,2-4,11,25H2,1H3
InChIKeyBYIRIXVAWMMZDP-UHFFFAOYSA-N
XLogP4.59
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-oxo-4-(2-thienyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815058
(4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 994359
2-amino-4-{4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3151527
ethyl 6-amino-5-cyano-4-{4-[(4-fluorophenoxy)methyl]-5-methyl(2-thienyl)}-2-me thyl-4H-pyran-3-carboxylate
CID 3151528
2-Amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3151533
2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4086092
4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491831
4-[4-(5-Acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 146595160
4-(2-Amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl 2-thiophenecarboxylate
CID 574260
ethyl (4R)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate
CID 994604
ethyl (4S)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate
CID 994605
(4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 997019

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 3151526) is 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1.
What is the InChIKey of 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is BYIRIXVAWMMZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-12-13(11-27-15-7-5-14(23)6-8-15)9-19(29-12)20-16(10-24)22(25)28-18-4-2-3-17(26)21(18)20/h5-9,20H,2-4,11,25H2,1H3.
What are the key properties of 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 410.47 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 3151526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).