2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide

C20H23N5O3S — CID 11838757

IUPAC2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
InChIInChI=1S/C20H23N5O3S/c1-4-25(5-2)17(26)11-28-15-7-6-12(8-16(15)27-3)18-13(9-21)19(23)29-20(24)14(18)10-22/h6-8,18H,4-5,11,23-24H2,1-3H3
InChIKeyHSDFSOFFLLGIBK-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.16
Rot. Bonds7

About 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide

2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide (PubChem CID 11838757) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
PubChem CID11838757
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
InChIInChI=1S/C20H23N5O3S/c1-4-25(5-2)17(26)11-28-15-7-6-12(8-16(15)27-3)18-13(9-21)19(23)29-20(24)14(18)10-22/h6-8,18H,4-5,11,23-24H2,1-3H3
InChIKeyHSDFSOFFLLGIBK-UHFFFAOYSA-N
XLogP2.16
TPSA138.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_bis_amino_CN(19)', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 5229918
2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 4975154
2-(4-carbamothioyl-2-methoxyphenoxy)-N,N-diethylacetamide
CID 24690581
N,N-diethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 60626763
2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 3154838
N,N-diethyl-2-(4-ethyl-2-methoxyphenoxy)acetamide
CID 154118386
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 4778501
2-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]acetic acid
CID 879607
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
N,N-diethyl-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide
CID 78766081
N-(cyanomethyl)-N-ethyl-2-(2-methoxyphenoxy)acetamide
CID 94689354
ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 3279269

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide (CID 11838757) is 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC.
What is the InChIKey of 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide?
The InChIKey is HSDFSOFFLLGIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-4-25(5-2)17(26)11-28-15-7-6-12(8-16(15)27-3)18-13(9-21)19(23)29-20(24)14(18)10-22/h6-8,18H,4-5,11,23-24H2,1-3H3.
What are the key properties of 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide?
2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide has a molecular weight of 413.50 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 11838757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).