[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C21H23N3O5S2 — CID 24526754

IUPAC[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-24(2)17-6-4-15(5-7-17)12-16(13-22)21(26)29-14-19(25)20-9-8-18(30-20)10-11-23-31(3,27)28/h4-9,12,23H,10-11,14H2,1-3H3/b16-12+
InChIKeyVZNCSSJYEGQSJB-FOWTUZBSSA-N
MW461.57 g/mol
LogP2.24
Rot. Bonds10

About [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 24526754) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID24526754
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-24(2)17-6-4-15(5-7-17)12-16(13-22)21(26)29-14-19(25)20-9-8-18(30-20)10-11-23-31(3,27)28/h4-9,12,23H,10-11,14H2,1-3H3/b16-12+
InChIKeyVZNCSSJYEGQSJB-FOWTUZBSSA-N
XLogP2.24
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809132
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55448822
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55448516
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809191
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate
CID 55449045
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531213
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2458433
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 27313704

Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 24526754) is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1.
What is the InChIKey of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is VZNCSSJYEGQSJB-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-24(2)17-6-4-15(5-7-17)12-16(13-22)21(26)29-14-19(25)20-9-8-18(30-20)10-11-23-31(3,27)28/h4-9,12,23H,10-11,14H2,1-3H3/b16-12+.
What are the key properties of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 461.57 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 24526754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).