3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide

C16H23NO3S — CID 163090812

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide
SMILESCSCCC(CO)NC(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H23NO3S/c1-21-9-7-14(11-18)17-16(19)5-3-12-2-4-15-13(10-12)6-8-20-15/h2,4,10,14,18H,3,5-9,11H2,1H3,(H,17,19)
InChIKeyORLUDQBZHLUNIF-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.78
Rot. Bonds8

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide (PubChem CID 163090812) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide
PubChem CID163090812
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide
SMILESCSCCC(CO)NC(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H23NO3S/c1-21-9-7-14(11-18)17-16(19)5-3-12-2-4-15-13(10-12)6-8-20-15/h2,4,10,14,18H,3,5-9,11H2,1H3,(H,17,19)
InChIKeyORLUDQBZHLUNIF-UHFFFAOYSA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 124784113
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
CID 100693287
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxypentan-3-one
CID 79617126
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
6-amino-1-(2,3-dihydro-1-benzofuran-5-yl)heptan-3-one
CID 116571723
N-(4-acetylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 53352123
N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-phenylsulfanylpropanamide
CID 100692443
[4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylsulfanylbutan-2-yl]hydrazine
CID 105213803
N-(2,4-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 5055071

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide (CID 163090812) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide is CSCCC(CO)NC(=O)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide?
The InChIKey is ORLUDQBZHLUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-21-9-7-14(11-18)17-16(19)5-3-12-2-4-15-13(10-12)6-8-20-15/h2,4,10,14,18H,3,5-9,11H2,1H3,(H,17,19).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide has a molecular weight of 309.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide is sourced from PubChem (CID 163090812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).