methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate

C15H14ClNO4S — CID 898480

IUPACmethyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)[C@H](C)Oc1cccc(Cl)c1
InChIInChI=1S/C15H14ClNO4S/c1-9(21-11-5-3-4-10(16)8-11)14(18)17-12-6-7-22-13(12)15(19)20-2/h3-9H,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeySNDFYWBQYNBZKL-VIFPVBQESA-N
MW339.80 g/mol
LogP3.59
Rot. Bonds5

About methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate

methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate (PubChem CID 898480) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate
PubChem CID898480
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Namemethyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)[C@H](C)Oc1cccc(Cl)c1
InChIInChI=1S/C15H14ClNO4S/c1-9(21-11-5-3-4-10(16)8-11)14(18)17-12-6-7-22-13(12)15(19)20-2/h3-9H,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeySNDFYWBQYNBZKL-VIFPVBQESA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]thiophene-2-carboxylate
CID 8537163
methyl 3-(2-phenoxypropanoylamino)thiophene-2-carboxylate
CID 18199794
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543
(2S)-2-(3-chlorophenoxy)-N-(2-chlorophenyl)propanamide
CID 966242
2-(3-chlorophenoxy)-N-(2,5-dimethoxyphenyl)propanamide
CID 4319209
2-(3-chlorophenoxy)-N-(2,4-dimethoxyphenyl)propanamide
CID 5105223
N-(3-acetamido-2-methylphenyl)-2-(3-chlorophenoxy)propanamide
CID 134019227
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
(2R)-2-(3-chlorophenoxy)-N-(2-fluorophenyl)propanamide
CID 848384
2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 2943952
(2S)-2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 894651

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate (CID 898480) is methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)[C@H](C)Oc1cccc(Cl)c1.
What is the InChIKey of methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate?
The InChIKey is SNDFYWBQYNBZKL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-9(21-11-5-3-4-10(16)8-11)14(18)17-12-6-7-22-13(12)15(19)20-2/h3-9H,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate has a molecular weight of 339.80 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 898480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).