[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

C17H17NO4S2 — CID 8608907

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)/C=C/c2ccc(C)s2)s1
InChIInChI=1S/C17H17NO4S2/c1-11-3-4-13(23-11)6-8-17(21)22-10-15(20)16-7-5-14(24-16)9-18-12(2)19/h3-8H,9-10H2,1-2H3,(H,18,19)/b8-6+
InChIKeyXMAHUAIGRHCYCM-SOFGYWHQSA-N
MW363.46 g/mol
LogP3.19
Rot. Bonds7

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8608907) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID8608907
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)/C=C/c2ccc(C)s2)s1
InChIInChI=1S/C17H17NO4S2/c1-11-3-4-13(23-11)6-8-17(21)22-10-15(20)16-7-5-14(24-16)9-18-12(2)19/h3-8H,9-10H2,1-2H3,(H,18,19)/b8-6+
InChIKeyXMAHUAIGRHCYCM-SOFGYWHQSA-N
XLogP3.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.19
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

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8536371
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8510072
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 8522827
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18229368
2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8521783
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8514669
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8521613
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 32842036
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 30911191
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8608875

Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 8608907) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is CC(=O)NCc1ccc(C(=O)COC(=O)/C=C/c2ccc(C)s2)s1.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is XMAHUAIGRHCYCM-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-11-3-4-13(23-11)6-8-17(21)22-10-15(20)16-7-5-14(24-16)9-18-12(2)19/h3-8H,9-10H2,1-2H3,(H,18,19)/b8-6+.
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 363.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8608907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).