2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

C21H27NO4S2 — CID 3436376

IUPAC2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H27NO4S2/c1-21(2,3)16-6-8-18(9-7-16)26-14-20(23)22(13-19-5-4-11-27-19)17-10-12-28(24,25)15-17/h4-9,11,17H,10,12-15H2,1-3H3
InChIKeyXBVXAUIFDHXDLF-UHFFFAOYSA-N
MW421.58 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3436376) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3436376
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Name2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H27NO4S2/c1-21(2,3)16-6-8-18(9-7-16)26-14-20(23)22(13-19-5-4-11-27-19)17-10-12-28(24,25)15-17/h4-9,11,17H,10,12-15H2,1-3H3
InChIKeyXBVXAUIFDHXDLF-UHFFFAOYSA-N
XLogP3.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yloxy)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 67516707
N-ethyl-2-(4-methylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 67510513
N-cyclopropyl-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67510848
N-ethyl-2-(3-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67510929
N-ethyl-2-(4-methylphenoxy)-N-(thiophen-3-ylmethyl)acetamide
CID 67510971
N-methyl-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67511212
N-ethyl-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67511310
2-(4-methylphenoxy)-N-propyl-N-(thiophen-2-ylmethyl)acetamide
CID 67511470
2-(4-methylphenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 67511579
2-(4-methylphenoxy)-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 67512058
N-ethyl-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67512098
N-ethyl-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 67512330

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 3436376) is 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is CC(C)(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XBVXAUIFDHXDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-21(2,3)16-6-8-18(9-7-16)26-14-20(23)22(13-19-5-4-11-27-19)17-10-12-28(24,25)15-17/h4-9,11,17H,10,12-15H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 421.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3436376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).