N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide

C21H23N3O4S — CID 3226582

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C21H23N3O4S/c1-21(2,3)22-17(25)12-23(11-14-7-6-10-29-14)18(26)13-24-16-9-5-4-8-15(16)19(27)20(24)28/h4-10H,11-13H2,1-3H3,(H,22,25)
InChIKeyNOTTWYQNKNSXCK-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.22
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide

N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3226582) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3226582
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C21H23N3O4S/c1-21(2,3)22-17(25)12-23(11-14-7-6-10-29-14)18(26)13-24-16-9-5-4-8-15(16)19(27)20(24)28/h4-10H,11-13H2,1-3H3,(H,22,25)
InChIKeyNOTTWYQNKNSXCK-UHFFFAOYSA-N
XLogP2.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 3226582) is N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide is CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is NOTTWYQNKNSXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-21(2,3)22-17(25)12-23(11-14-7-6-10-29-14)18(26)13-24-16-9-5-4-8-15(16)19(27)20(24)28/h4-10H,11-13H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide?
N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3226582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).