4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide

C20H25NO3S2 — CID 3819735

IUPAC4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25NO3S2/c1-20(2,3)16-8-6-15(7-9-16)19(22)21(13-18-5-4-11-25-18)17-10-12-26(23,24)14-17/h4-9,11,17H,10,12-14H2,1-3H3
InChIKeyFLMPQOFCGUWPNE-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.88
Rot. Bonds4

About 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide

4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 3819735) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID3819735
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25NO3S2/c1-20(2,3)16-8-6-15(7-9-16)19(22)21(13-18-5-4-11-25-18)17-10-12-26(23,24)14-17/h4-9,11,17H,10,12-14H2,1-3H3
InChIKeyFLMPQOFCGUWPNE-UHFFFAOYSA-N
XLogP3.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxy-N-(thiophen-2-ylmethyl)benzamide
CID 3830726
N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7447531
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 7123427
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 41077888
N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 35340443
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295
4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 3366238
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)naphthalene-1-carboxamide
CID 3366243
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide (CID 3819735) is 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide is CC(C)(C)c1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is FLMPQOFCGUWPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-20(2,3)16-8-6-15(7-9-16)19(22)21(13-18-5-4-11-25-18)17-10-12-26(23,24)14-17/h4-9,11,17H,10,12-14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide?
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 391.56 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 3819735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).