methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

C16H15NO4S — CID 27805275

IUPACmethyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C16H15NO4S/c1-20-13-6-4-3-5-11(13)7-8-14(18)17-12-9-10-22-15(12)16(19)21-2/h3-10H,1-2H3,(H,17,18)/b8-7+
InChIKeySIXWBARHZXUASY-BQYQJAHWSA-N
MW317.37 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 27805275) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID27805275
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namemethyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C16H15NO4S/c1-20-13-6-4-3-5-11(13)7-8-14(18)17-12-9-10-22-15(12)16(19)21-2/h3-10H,1-2H3,(H,17,18)/b8-7+
InChIKeySIXWBARHZXUASY-BQYQJAHWSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 892842
methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43013639
methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43408056
methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 70427218
(E)-N-(2-bromophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734257
(E)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9096903
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4023340
(E)-N-(2-hydroxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2688131
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 26243278
N-(2-methoxy-4-nitrophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2793351
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734246

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (CID 27805275) is methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is SIXWBARHZXUASY-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-20-13-6-4-3-5-11(13)7-8-14(18)17-12-9-10-22-15(12)16(19)21-2/h3-10H,1-2H3,(H,17,18)/b8-7+.
What are the key properties of methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 27805275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).