N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide

C16H19NO2S2 — CID 100701158

IUPACN-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide
SMILESCSC[C@@](C)(O)CNC(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C16H19NO2S2/c1-16(19,11-20-2)10-17-15(18)13-5-3-12(4-6-13)14-7-8-21-9-14/h3-9,19H,10-11H2,1-2H3,(H,17,18)/t16-/m0/s1
InChIKeyXLHQWKVNCTYUPY-INIZCTEOSA-N
MW321.47 g/mol
LogP3.26
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide

N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide (PubChem CID 100701158) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide
PubChem CID100701158
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide
SMILESCSC[C@@](C)(O)CNC(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C16H19NO2S2/c1-16(19,11-20-2)10-17-15(18)13-5-3-12(4-6-13)14-7-8-21-9-14/h3-9,19H,10-11H2,1-2H3,(H,17,18)/t16-/m0/s1
InChIKeyXLHQWKVNCTYUPY-INIZCTEOSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 90522939
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfanylbenzamide
CID 113239555
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]benzamide
CID 95977014
4-thiophen-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide
CID 100700044
N-butyl-4-thiophen-3-ylbenzamide
CID 155529683
3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-2-carboxamide
CID 106244209
3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 103720300
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 111436034
4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 113342863
4-bromo-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]thiophene-2-carboxamide
CID 99695648
3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
N-(4-tert-butylphenyl)-4-thiophen-3-ylbenzamide
CID 142682988

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide (CID 100701158) is N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide is CSC[C@@](C)(O)CNC(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide?
The InChIKey is XLHQWKVNCTYUPY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-16(19,11-20-2)10-17-15(18)13-5-3-12(4-6-13)14-7-8-21-9-14/h3-9,19H,10-11H2,1-2H3,(H,17,18)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide?
N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide has a molecular weight of 321.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 100701158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).