[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

C17H19NO3S3 — CID 9060866

IUPAC[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NCCSCc2cccs2)s1
InChIInChI=1S/C17H19NO3S3/c1-13-4-5-14(24-13)6-7-17(20)21-11-16(19)18-8-10-22-12-15-3-2-9-23-15/h2-7,9H,8,10-12H2,1H3,(H,18,19)/b7-6+
InChIKeyGPTPVKLFNZLTJC-VOTSOKGWSA-N
MW381.54 g/mol
LogP3.72
Rot. Bonds9

About [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 9060866) has the molecular formula C17H19NO3S3 and a molecular weight of 381.54 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID9060866
Molecular FormulaC17H19NO3S3
Molecular Weight381.54 g/mol
Exact Mass381.05
IUPAC Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NCCSCc2cccs2)s1
InChIInChI=1S/C17H19NO3S3/c1-13-4-5-14(24-13)6-7-17(20)21-11-16(19)18-8-10-22-12-15-3-2-9-23-15/h2-7,9H,8,10-12H2,1H3,(H,18,19)/b7-6+
InChIKeyGPTPVKLFNZLTJC-VOTSOKGWSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 8938024
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-fluorobenzoate
CID 8861273
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-chlorobenzoate
CID 8860321
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 9061008
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate
CID 8955143
2-(4-chlorophenoxy)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
CID 7582665
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate
CID 8866315
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-fluorobenzoate
CID 8868542
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8954669
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methoxynaphthalene-1-carboxylate
CID 9066447

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 9060866) is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)NCCSCc2cccs2)s1.
What is the InChIKey of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is GPTPVKLFNZLTJC-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19NO3S3/c1-13-4-5-14(24-13)6-7-17(20)21-11-16(19)18-8-10-22-12-15-3-2-9-23-15/h2-7,9H,8,10-12H2,1H3,(H,18,19)/b7-6+.
What are the key properties of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 381.54 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 9060866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).