N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide

C18H19NO2S — CID 71782139

IUPACN-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC1(O)CCc2ccccc21
InChIInChI=1S/C18H19NO2S/c1-22-16-9-5-3-7-14(16)17(20)19-12-18(21)11-10-13-6-2-4-8-15(13)18/h2-9,21H,10-12H2,1H3,(H,19,20)
InChIKeyQUZYQLCENJBTHP-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.97
Rot. Bonds4

About N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide

N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide (PubChem CID 71782139) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide
PubChem CID71782139
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC NameN-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC1(O)CCc2ccccc21
InChIInChI=1S/C18H19NO2S/c1-22-16-9-5-3-7-14(16)17(20)19-12-18(21)11-10-13-6-2-4-8-15(13)18/h2-9,21H,10-12H2,1H3,(H,19,20)
InChIKeyQUZYQLCENJBTHP-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylthio)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 56764210
N-[(1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 71782154
N-(2-hydroxy-2-(4-(methylthio)phenyl)ethyl)-2-(trifluoromethyl)benzamide
CID 71803819
N-{[(S)-1-hydroxy-1-indanyl]methyl}o-fluorobenzamide
CID 95983064
N-[(S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]o-(difluoromethylsulfonyl)benzamide
CID 99873772
N-{[(S)-1-hydroxy-1-indanyl]methyl}o-(difluoromethylsulfonyl)benzamide
CID 99873856
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]o-(trifluoromethyl)benzamide
CID 99980061
N-(2-hydroxy-2-(naphthalen-1-yl)ethyl)-2-(methylthio)benzamide
CID 56764111
N-(2-([1,1'-biphenyl]-4-yl)-2-hydroxypropyl)-2-(methylthio)benzamide
CID 71781815
N-((1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl)thiophene-2-carboxamide
CID 71782124
N-((1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl)thiophene-3-carboxamide
CID 71782125
N-((1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl)-3-(phenylthio)propanamide
CID 71782151

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide (CID 71782139) is N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCC1(O)CCc2ccccc21.
What is the InChIKey of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide?
The InChIKey is QUZYQLCENJBTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-22-16-9-5-3-7-14(16)17(20)19-12-18(21)11-10-13-6-2-4-8-15(13)18/h2-9,21H,10-12H2,1H3,(H,19,20).
What are the key properties of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide?
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide has a molecular weight of 313.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 71782139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).