[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate

C14H10ClNO5S — CID 2680087

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)c2ccc(Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5S/c1-8-9(3-2-4-10(8)16(19)20)14(18)21-7-11(17)12-5-6-13(15)22-12/h2-6H,7H2,1H3
InChIKeyBZICGLPHUONRTL-UHFFFAOYSA-N
MW339.76 g/mol
LogP3.66
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2680087) has the molecular formula C14H10ClNO5S and a molecular weight of 339.76 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2680087
Molecular FormulaC14H10ClNO5S
Molecular Weight339.76 g/mol
Exact Mass339.00
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)c2ccc(Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5S/c1-8-9(3-2-4-10(8)16(19)20)14(18)21-7-11(17)12-5-6-13(15)22-12/h2-6H,7H2,1H3
InChIKeyBZICGLPHUONRTL-UHFFFAOYSA-N
XLogP3.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7852006
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781704
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate
CID 18194948
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564204
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564378
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795018

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2680087) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)c2ccc(Cl)s2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is BZICGLPHUONRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5S/c1-8-9(3-2-4-10(8)16(19)20)14(18)21-7-11(17)12-5-6-13(15)22-12/h2-6H,7H2,1H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 339.76 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2680087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).