(3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

C17H14N2O2S — CID 96503291

IUPAC(3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCSc1ccc(C#N)cc1NC(=O)[C@@H]1COc2ccccc21
InChIInChI=1S/C17H14N2O2S/c1-22-16-7-6-11(9-18)8-14(16)19-17(20)13-10-21-15-5-3-2-4-12(13)15/h2-8,13H,10H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyAUEXXVOJHRMTGA-CYBMUJFWSA-N
MW310.38 g/mol
LogP3.39
Rot. Bonds3

About (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 96503291) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID96503291
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name(3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCSc1ccc(C#N)cc1NC(=O)[C@@H]1COc2ccccc21
InChIInChI=1S/C17H14N2O2S/c1-22-16-7-6-11(9-18)8-14(16)19-17(20)13-10-21-15-5-3-2-4-12(13)15/h2-8,13H,10H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyAUEXXVOJHRMTGA-CYBMUJFWSA-N
XLogP3.39
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-N-(5-cyano-2-hydroxyphenyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 97246485
N-(5-amino-2,4-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 104757107
(3S)-N-(3-chloro-2-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95782971
(3R)-N-[2-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124588262
(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95359121
4-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82876586
N-pent-1-yn-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103579233
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
N-(3-amino-5-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 107334144
N-(4-cyano-2-methylphenyl)oxirane-2-carboxamide
CID 155732307
N-(2-methylsulfanylphenyl)-3-oxo-1,2-dihydroindene-1-carboxamide
CID 45497074

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 96503291) is (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide is CSc1ccc(C#N)cc1NC(=O)[C@@H]1COc2ccccc21.
What is the InChIKey of (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is AUEXXVOJHRMTGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-22-16-7-6-11(9-18)8-14(16)19-17(20)13-10-21-15-5-3-2-4-12(13)15/h2-8,13H,10H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-cyano-2-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 96503291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).