(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide

C16H20N2O3S — CID 131940697

IUPAC(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)Nc1ccc2oc(C)cc2c1
InChIInChI=1S/C16H20N2O3S/c1-10-8-12-9-13(4-5-15(12)21-10)18-16(20)14(6-7-22-3)17-11(2)19/h4-5,8-9,14H,6-7H2,1-3H3,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyWJXUQOUUYSZXDG-AWEZNQCLSA-N
MW320.41 g/mol
LogP2.94
Rot. Bonds6

About (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide

(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide (PubChem CID 131940697) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide
PubChem CID131940697
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)Nc1ccc2oc(C)cc2c1
InChIInChI=1S/C16H20N2O3S/c1-10-8-12-9-13(4-5-15(12)21-10)18-16(20)14(6-7-22-3)17-11(2)19/h4-5,8-9,14H,6-7H2,1-3H3,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyWJXUQOUUYSZXDG-AWEZNQCLSA-N
XLogP2.94
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 131926992
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46520957
4-methyl-N-[4-methylsulfanyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 51065900
N-[(2-methyl-1-benzofuran-5-yl)carbamothioyl]acetamide
CID 20691246
(2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide
CID 91793555
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
methyl N-(2-methyl-1-benzofuran-5-yl)carbamate
CID 154667051
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 51101765
N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 97072071
N-[(2R)-1-(3-fluoro-4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9216131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide (CID 131940697) is (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide is CSCC[C@H](NC(C)=O)C(=O)Nc1ccc2oc(C)cc2c1.
What is the InChIKey of (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide?
The InChIKey is WJXUQOUUYSZXDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10-8-12-9-13(4-5-15(12)21-10)18-16(20)14(6-7-22-3)17-11(2)19/h4-5,8-9,14H,6-7H2,1-3H3,(H,17,19)(H,18,20)/t14-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide?
(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide has a molecular weight of 320.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 131940697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).