2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide

C17H21N3O3S — CID 4778501

IUPAC2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C=C(C#N)C(N)=S)cc1OC
InChIInChI=1S/C17H21N3O3S/c1-4-20(5-2)16(21)11-23-14-7-6-12(9-15(14)22-3)8-13(10-18)17(19)24/h6-9H,4-5,11H2,1-3H3,(H2,19,24)
InChIKeyKFRCCGWSIJTIPQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.14
Rot. Bonds8

About 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide

2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide (PubChem CID 4778501) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide
PubChem CID4778501
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C=C(C#N)C(N)=S)cc1OC
InChIInChI=1S/C17H21N3O3S/c1-4-20(5-2)16(21)11-23-14-7-6-12(9-15(14)22-3)8-13(10-18)17(19)24/h6-9H,4-5,11H2,1-3H3,(H2,19,24)
InChIKeyKFRCCGWSIJTIPQ-UHFFFAOYSA-N
XLogP2.14
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
2-(4-carbamothioyl-2-methoxyphenoxy)-N,N-diethylacetamide
CID 24690581
N,N-diethyl-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide
CID 78766081
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4533671
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide (CID 4778501) is 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C=C(C#N)C(N)=S)cc1OC.
What is the InChIKey of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide?
The InChIKey is KFRCCGWSIJTIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-20(5-2)16(21)11-23-14-7-6-12(9-15(14)22-3)8-13(10-18)17(19)24/h6-9H,4-5,11H2,1-3H3,(H2,19,24).
What are the key properties of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide?
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide has a molecular weight of 347.44 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 4778501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).