[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C16H15ClN2O4S — CID 27312671

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)s1
InChIInChI=1S/C16H15ClN2O4S/c1-10(20)18-7-6-12-3-4-14(24-12)13(21)9-23-16(22)11-2-5-15(17)19-8-11/h2-5,8H,6-7,9H2,1H3,(H,18,20)
InChIKeySALJGITXNRAOLL-UHFFFAOYSA-N
MW366.83 g/mol
LogP2.51
Rot. Bonds7

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 27312671) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID27312671
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)s1
InChIInChI=1S/C16H15ClN2O4S/c1-10(20)18-7-6-12-3-4-14(24-12)13(21)9-23-16(22)11-2-5-15(17)19-8-11/h2-5,8H,6-7,9H2,1H3,(H,18,20)
InChIKeySALJGITXNRAOLL-UHFFFAOYSA-N
XLogP2.51
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(diethylamino)benzoate
CID 27313335
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 46645402
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-methylbenzoate
CID 27312891
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676510
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46645492
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665543
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 46403168
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-phenylmethoxybenzoate
CID 27312952

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 27312671) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate is CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is SALJGITXNRAOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-10(20)18-7-6-12-3-4-14(24-12)13(21)9-23-16(22)11-2-5-15(17)19-8-11/h2-5,8H,6-7,9H2,1H3,(H,18,20).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 366.83 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 27312671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).