methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate

C14H15NO3S — CID 139813685

IUPACmethyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc2sccc2c1)NC(C)=O
InChIInChI=1S/C14H15NO3S/c1-9(16)15-12(14(17)18-2)8-10-3-4-13-11(7-10)5-6-19-13/h3-7,12H,8H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyYISRCBGVZGTBDX-LBPRGKRZSA-N
MW277.35 g/mol
LogP2.12
Rot. Bonds4

About methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate

methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate (PubChem CID 139813685) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate
PubChem CID139813685
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Namemethyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc2sccc2c1)NC(C)=O
InChIInChI=1S/C14H15NO3S/c1-9(16)15-12(14(17)18-2)8-10-3-4-13-11(7-10)5-6-19-13/h3-7,12H,8H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyYISRCBGVZGTBDX-LBPRGKRZSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
dimethyl 2-(1-benzothiophen-5-yl)propanedioate
CID 166823903
2-acetamido-N-(1-benzothiophen-5-yl)-3-sulfanylpropanamide
CID 107769632

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate (CID 139813685) is methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate is COC(=O)[C@H](Cc1ccc2sccc2c1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate?
The InChIKey is YISRCBGVZGTBDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(16)15-12(14(17)18-2)8-10-3-4-13-11(7-10)5-6-19-13/h3-7,12H,8H2,1-2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate?
methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate has a molecular weight of 277.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate is sourced from PubChem (CID 139813685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).