N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

C21H23NO4S3 — CID 90583565

IUPACN-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccc(C(O)c3cccs3)s2)cc1
InChIInChI=1S/C21H23NO4S3/c1-14(2)29(25,26)17-8-5-15(6-9-17)12-20(23)22-13-16-7-10-19(28-16)21(24)18-4-3-11-27-18/h3-11,14,21,24H,12-13H2,1-2H3,(H,22,23)
InChIKeyYEDVSWQFPOYTAT-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.93
Rot. Bonds8

About N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 90583565) has the molecular formula C21H23NO4S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
PubChem CID90583565
Molecular FormulaC21H23NO4S3
Molecular Weight449.62 g/mol
Exact Mass449.08
IUPAC NameN-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccc(C(O)c3cccs3)s2)cc1
InChIInChI=1S/C21H23NO4S3/c1-14(2)29(25,26)17-8-5-15(6-9-17)12-20(23)22-13-16-7-10-19(28-16)21(24)18-4-3-11-27-18/h3-11,14,21,24H,12-13H2,1-2H3,(H,22,23)
InChIKeyYEDVSWQFPOYTAT-UHFFFAOYSA-N
XLogP3.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 90583549
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 90524116
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-naphthalen-1-ylacetamide
CID 90583516
1-benzyl-3-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]urea
CID 90583773
2-benzylsulfanyl-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]acetamide
CID 90583511
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 121134188
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2,4,6-trimethylbenzamide
CID 90583475
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-phenoxyacetamide
CID 90583461
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-methylphenoxy)acetamide
CID 90583483
4-chloro-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzamide
CID 97041440
2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110771435
4-tert-butyl-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 90583643

Frequently Asked Questions

What is the IUPAC name of N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (CID 90583565) is N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccc(C(O)c3cccs3)s2)cc1.
What is the InChIKey of N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The InChIKey is YEDVSWQFPOYTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S3/c1-14(2)29(25,26)17-8-5-15(6-9-17)12-20(23)22-13-16-7-10-19(28-16)21(24)18-4-3-11-27-18/h3-11,14,21,24H,12-13H2,1-2H3,(H,22,23).
What are the key properties of N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 449.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 90583565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).