[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C18H19NO5S — CID 46788413

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)/C=C/c2cccs2)c1
InChIInChI=1S/C18H19NO5S/c1-12(24-17(20)9-7-14-5-4-10-25-14)18(21)19-15-11-13(22-2)6-8-16(15)23-3/h4-12H,1-3H3,(H,19,21)/b9-7+
InChIKeyPVTVZQJRDGHXIK-VQHVLOKHSA-N
MW361.42 g/mol
LogP3.35
Rot. Bonds7

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 46788413) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID46788413
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)/C=C/c2cccs2)c1
InChIInChI=1S/C18H19NO5S/c1-12(24-17(20)9-7-14-5-4-10-25-14)18(21)19-15-11-13(22-2)6-8-16(15)23-3/h4-12H,1-3H3,(H,19,21)/b9-7+
InChIKeyPVTVZQJRDGHXIK-VQHVLOKHSA-N
XLogP3.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603161
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957203
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648280
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8954191
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7043369
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650925
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
(E)-N-(2-methoxy-5-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 887907
(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 46788413) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is COc1ccc(OC)c(NC(=O)C(C)OC(=O)/C=C/c2cccs2)c1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is PVTVZQJRDGHXIK-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12(24-17(20)9-7-14-5-4-10-25-14)18(21)19-15-11-13(22-2)6-8-16(15)23-3/h4-12H,1-3H3,(H,19,21)/b9-7+.
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 361.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 46788413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).