(2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide

C22H27NO4S — CID 9448494

IUPAC(2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=C/C(=O)c2cc(C)sc2C)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C22H27NO4S/c1-7-26-21-13-17(8-10-19(24)18-12-14(2)28-16(18)4)9-11-20(21)27-15(3)22(25)23(5)6/h8-13,15H,7H2,1-6H3/b10-8+/t15-/m0/s1
InChIKeyWXJSUUJNOPDXRM-HQPKTYMTSA-N
MW401.53 g/mol
LogP4.52
Rot. Bonds8

About (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide

(2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide (PubChem CID 9448494) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
PubChem CID9448494
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=C/C(=O)c2cc(C)sc2C)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C22H27NO4S/c1-7-26-21-13-17(8-10-19(24)18-12-14(2)28-16(18)4)9-11-20(21)27-15(3)22(25)23(5)6/h8-13,15H,7H2,1-6H3/b10-8+/t15-/m0/s1
InChIKeyWXJSUUJNOPDXRM-HQPKTYMTSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide
CID 9448352
(2S)-2-[4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9034079
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 9448472
(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 8858106
2-[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17410688
(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911553
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 82185610
2-[4-(aminomethyl)-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 43122479
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9448544
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
2-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17456708
(2R)-2-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9069238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide (CID 9448494) is (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide is CCOc1cc(/C=C/C(=O)c2cc(C)sc2C)ccc1O[C@@H](C)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
The InChIKey is WXJSUUJNOPDXRM-HQPKTYMTSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-7-26-21-13-17(8-10-19(24)18-12-14(2)28-16(18)4)9-11-20(21)27-15(3)22(25)23(5)6/h8-13,15H,7H2,1-6H3/b10-8+/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
(2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide has a molecular weight of 401.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 9448494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).