methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate

C16H17NO4S — CID 8537163

IUPACmethyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)[C@@H](C)Oc1cccc(C)c1
InChIInChI=1S/C16H17NO4S/c1-10-5-4-6-12(9-10)21-11(2)15(18)17-13-7-8-22-14(13)16(19)20-3/h4-9,11H,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyOCHBHQHGZUUJKB-LLVKDONJSA-N
MW319.38 g/mol
LogP3.25
Rot. Bonds5

About methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate

methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate (PubChem CID 8537163) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate
PubChem CID8537163
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)[C@@H](C)Oc1cccc(C)c1
InChIInChI=1S/C16H17NO4S/c1-10-5-4-6-12(9-10)21-11(2)15(18)17-13-7-8-22-14(13)16(19)20-3/h4-9,11H,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyOCHBHQHGZUUJKB-LLVKDONJSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-phenoxypropanoylamino)thiophene-2-carboxylate
CID 18199794
methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate
CID 898480
2-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
methyl 4,5-dimethoxy-2-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 2168029
N-(2-hydroxyphenyl)-2-(3-methylphenoxy)propanamide
CID 18103927
N-(2,4-dimethylphenyl)-2-(3-methylphenoxy)propanamide
CID 4931062
(2R)-2-(3-methylphenoxy)-N-(2-methylphenyl)propanamide
CID 7028027
methyl 5-bromo-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 8867148
(2R)-N-(2,3-dimethylphenyl)-2-(3-methylphenoxy)propanamide
CID 2640909
N-(2,3-dimethylphenyl)-2-(3-methylphenoxy)propanamide
CID 4931110
(2R)-2-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 841227

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate (CID 8537163) is methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)[C@@H](C)Oc1cccc(C)c1.
What is the InChIKey of methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate?
The InChIKey is OCHBHQHGZUUJKB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-5-4-6-12(9-10)21-11(2)15(18)17-13-7-8-22-14(13)16(19)20-3/h4-9,11H,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 8537163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).