4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide

C21H22N2O3S — CID 55960610

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C21H22N2O3S/c1-5-16-7-6-8-17(12-16)22-20(25)13-23(4)21(26)10-9-19(24)18-11-14(2)27-15(18)3/h1,6-8,11-12H,9-10,13H2,2-4H3,(H,22,25)
InChIKeyNASWIVBDXRJYFU-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.41
Rot. Bonds7

About 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide

4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide (PubChem CID 55960610) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
PubChem CID55960610
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C21H22N2O3S/c1-5-16-7-6-8-17(12-16)22-20(25)13-23(4)21(26)10-9-19(24)18-11-14(2)27-15(18)3/h1,6-8,11-12H,9-10,13H2,2-4H3,(H,22,25)
InChIKeyNASWIVBDXRJYFU-UHFFFAOYSA-N
XLogP3.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide
CID 24543863
3-(2-ethoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55811040
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide
CID 91651089
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55960611
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
CID 60550046
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55810844
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55993599
methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate
CID 26886717
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55958187

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide (CID 55960610) is 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide is C#Cc1cccc(NC(=O)CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide?
The InChIKey is NASWIVBDXRJYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-5-16-7-6-8-17(12-16)22-20(25)13-23(4)21(26)10-9-19(24)18-11-14(2)27-15(18)3/h1,6-8,11-12H,9-10,13H2,2-4H3,(H,22,25).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide?
4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide has a molecular weight of 382.49 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 55960610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).