[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

C22H24N4O4S — CID 30989324

IUPAC[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)OCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1
InChIInChI=1S/C22H24N4O4S/c1-14-19(25-26(24-14)15-8-6-5-7-9-15)20(28)30-13-17(27)18-11-10-16(31-18)12-23-21(29)22(2,3)4/h5-11H,12-13H2,1-4H3,(H,23,29)
InChIKeyRYTLTNOEZFRVIU-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.34
Rot. Bonds7

About [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 30989324) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID30989324
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)OCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1
InChIInChI=1S/C22H24N4O4S/c1-14-19(25-26(24-14)15-8-6-5-7-9-15)20(28)30-13-17(27)18-11-10-16(31-18)12-23-21(29)22(2,3)4/h5-11H,12-13H2,1-4H3,(H,23,29)
InChIKeyRYTLTNOEZFRVIU-UHFFFAOYSA-N
XLogP3.34
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 30989456
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 43028543
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 8588200
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8535518
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 43035925
N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 168950979
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43029303
N-[[5-[2-(2-chlorophenyl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 8510309
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 30990190
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 42983390
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 30473149
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174268

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (CID 30989324) is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1.
What is the InChIKey of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is RYTLTNOEZFRVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-14-19(25-26(24-14)15-8-6-5-7-9-15)20(28)30-13-17(27)18-11-10-16(31-18)12-23-21(29)22(2,3)4/h5-11H,12-13H2,1-4H3,(H,23,29).
What are the key properties of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 440.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 30989324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).