2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide

C22H21N3OS — CID 123825146

IUPAC2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
SMILESCCN(CC)c1ccc2cc(-c3ccc(C=C(C#N)C(N)=O)s3)ccc2c1
InChIInChI=1S/C22H21N3OS/c1-3-25(4-2)19-8-7-15-11-17(6-5-16(15)12-19)21-10-9-20(27-21)13-18(14-23)22(24)26/h5-13H,3-4H2,1-2H3,(H2,24,26)
InChIKeyIZYXVOAZYWTSAM-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.81
Rot. Bonds6

About 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide

2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (PubChem CID 123825146) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
PubChem CID123825146
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
SMILESCCN(CC)c1ccc2cc(-c3ccc(C=C(C#N)C(N)=O)s3)ccc2c1
InChIInChI=1S/C22H21N3OS/c1-3-25(4-2)19-8-7-15-11-17(6-5-16(15)12-19)21-10-9-20(27-21)13-18(14-23)22(24)26/h5-13H,3-4H2,1-2H3,(H2,24,26)
InChIKeyIZYXVOAZYWTSAM-UHFFFAOYSA-N
XLogP4.81
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 118400972
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682891
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 118400989
2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123178883
(Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile
CID 153371534
2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 141355021
(E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-2-methylsulfanylprop-2-enenitrile
CID 153371579
(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
CID 118336793
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682913
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (CID 123825146) is 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is CCN(CC)c1ccc2cc(-c3ccc(C=C(C#N)C(N)=O)s3)ccc2c1.
What is the InChIKey of 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
The InChIKey is IZYXVOAZYWTSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-3-25(4-2)19-8-7-15-11-17(6-5-16(15)12-19)21-10-9-20(27-21)13-18(14-23)22(24)26/h5-13H,3-4H2,1-2H3,(H2,24,26).
What are the key properties of 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide has a molecular weight of 375.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 123825146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).