[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate

C16H17NO5S — CID 9383459

IUPAC[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccsc2)cc1OC
InChIInChI=1S/C16H17NO5S/c1-10(22-16(19)11-6-7-23-9-11)15(18)17-12-4-5-13(20-2)14(8-12)21-3/h4-10H,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeyIPPIGHQTCMXEKI-SNVBAGLBSA-N
MW335.38 g/mol
LogP2.95
Rot. Bonds6

About [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate (PubChem CID 9383459) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
PubChem CID9383459
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccsc2)cc1OC
InChIInChI=1S/C16H17NO5S/c1-10(22-16(19)11-6-7-23-9-11)15(18)17-12-4-5-13(20-2)14(8-12)21-3/h4-10H,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeyIPPIGHQTCMXEKI-SNVBAGLBSA-N
XLogP2.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] thiophene-3-carboxylate
CID 9383473
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 42935829
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003079
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003082
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386404
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999392
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451401

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate (CID 9383459) is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate is COc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccsc2)cc1OC.
What is the InChIKey of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
The InChIKey is IPPIGHQTCMXEKI-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-10(22-16(19)11-6-7-23-9-11)15(18)17-12-4-5-13(20-2)14(8-12)21-3/h4-10H,1-3H3,(H,17,18)/t10-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate is sourced from PubChem (CID 9383459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).