[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate

C14H12ClNO3S — CID 8890820

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate
SMILESCn1cccc1/C=C/C(=O)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H12ClNO3S/c1-16-8-2-3-10(16)4-7-14(18)19-9-11(17)12-5-6-13(15)20-12/h2-8H,9H2,1H3/b7-4+
InChIKeySTNDFFGCVQZVKU-QPJJXVBHSA-N
MW309.77 g/mol
LogP3.18
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate (PubChem CID 8890820) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate
PubChem CID8890820
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate
SMILESCn1cccc1/C=C/C(=O)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H12ClNO3S/c1-16-8-2-3-10(16)4-7-14(18)19-9-11(17)12-5-6-13(15)20-12/h2-8H,9H2,1H3/b7-4+
InChIKeySTNDFFGCVQZVKU-QPJJXVBHSA-N
XLogP3.18
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate (CID 8890820) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate is Cn1cccc1/C=C/C(=O)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate?
The InChIKey is STNDFFGCVQZVKU-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-16-8-2-3-10(16)4-7-14(18)19-9-11(17)12-5-6-13(15)20-12/h2-8H,9H2,1H3/b7-4+.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate has a molecular weight of 309.77 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 8890820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).