[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C19H19NO4S2 — CID 8536371

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)cc1
InChIInChI=1S/C19H19NO4S2/c1-13(21)20-11-16-8-9-18(26-16)17(22)12-24-19(23)10-5-14-3-6-15(25-2)7-4-14/h3-10H,11-12H2,1-2H3,(H,20,21)/b10-5+
InChIKeyUVQIBWMMBXQPFV-BJMVGYQFSA-N
MW389.50 g/mol
LogP3.55
Rot. Bonds8

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 8536371) has the molecular formula C19H19NO4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID8536371
Molecular FormulaC19H19NO4S2
Molecular Weight389.50 g/mol
Exact Mass389.08
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)cc1
InChIInChI=1S/C19H19NO4S2/c1-13(21)20-11-16-8-9-18(26-16)17(22)12-24-19(23)10-5-14-3-6-15(25-2)7-4-14/h3-10H,11-12H2,1-2H3,(H,20,21)/b10-5+
InChIKeyUVQIBWMMBXQPFV-BJMVGYQFSA-N
XLogP3.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.55
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-(5-methylthiophen-2-yl)prop-2-enoate
CID 8608907
(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 121132013
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 27315933
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6087622
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520271
(E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
CID 72717700
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8510072
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8514669
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8884344
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8521613
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971986

Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 8536371) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)cc1.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is UVQIBWMMBXQPFV-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H19NO4S2/c1-13(21)20-11-16-8-9-18(26-16)17(22)12-24-19(23)10-5-14-3-6-15(25-2)7-4-14/h3-10H,11-12H2,1-2H3,(H,20,21)/b10-5+.
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 389.50 g/mol, XLogP of 3.55, 8 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-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 8536371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).