[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C21H29NO4S — CID 21174268

IUPAC[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)s1
InChIInChI=1S/C21H29NO4S/c1-21(2,3)20(25)22-11-16-6-7-18(27-16)17(23)12-26-19(24)10-15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-12H2,1-3H3,(H,22,25)/t13-,14-,15+/m1/s1
InChIKeyBEXKQFQILZMBMX-KFWWJZLASA-N
MW391.53 g/mol
LogP3.96
Rot. Bonds7

About [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 21174268) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID21174268
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)s1
InChIInChI=1S/C21H29NO4S/c1-21(2,3)20(25)22-11-16-6-7-18(27-16)17(23)12-26-19(24)10-15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-12H2,1-3H3,(H,22,25)/t13-,14-,15+/m1/s1
InChIKeyBEXKQFQILZMBMX-KFWWJZLASA-N
XLogP3.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

5-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122111013
N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 168950979
[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-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43029303
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8535518
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23992407
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 8588200
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556522
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 43028543

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 21174268) is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)s1.
What is the InChIKey of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is BEXKQFQILZMBMX-KFWWJZLASA-N. The full InChI is InChI=1S/C21H29NO4S/c1-21(2,3)20(25)22-11-16-6-7-18(27-16)17(23)12-26-19(24)10-15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-12H2,1-3H3,(H,22,25)/t13-,14-,15+/m1/s1.
What are the key properties of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 391.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 21174268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).