2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate

C13H9Cl2NO4S — CID 107167083

IUPAC2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
SMILESO=C(OCCc1cccs1)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H9Cl2NO4S/c14-11-7-8(16(18)19)6-10(12(11)15)13(17)20-4-3-9-2-1-5-21-9/h1-2,5-7H,3-4H2
InChIKeyRNTXSRHBONWESP-UHFFFAOYSA-N
MW346.19 g/mol
LogP4.36
Rot. Bonds5

About 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate

2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate (PubChem CID 107167083) has the molecular formula C13H9Cl2NO4S and a molecular weight of 346.19 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
PubChem CID107167083
Molecular FormulaC13H9Cl2NO4S
Molecular Weight346.19 g/mol
Exact Mass344.96
IUPAC Name2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
SMILESO=C(OCCc1cccs1)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H9Cl2NO4S/c14-11-7-8(16(18)19)6-10(12(11)15)13(17)20-4-3-9-2-1-5-21-9/h1-2,5-7H,3-4H2
InChIKeyRNTXSRHBONWESP-UHFFFAOYSA-N
XLogP4.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
CID 107190089
(3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate
CID 107167069
2-chloro-5-nitro-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 103803074
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 62072619
2-thiophen-2-ylethyl nitrate
CID 54344199
2-thiophen-2-ylethyl 1-chloroisoquinoline-4-carboxylate
CID 106777636
2-chloro-N-cyclopropyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 37484213
2-thiophen-2-ylethyl 6-chloropyrazine-2-carboxylate
CID 106547524
2-chloro-5-nitro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 103803189
2-thiophen-2-ylethyl 2,3-diamino-5-methylbenzoate
CID 81444536
2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid
CID 107186409
2-thiophen-2-ylethyl 2-fluoro-3-methylbenzoate
CID 80712277

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate?
The IUPAC name of 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate (CID 107167083) is 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate?
The canonical SMILES for 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate is O=C(OCCc1cccs1)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate?
The InChIKey is RNTXSRHBONWESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO4S/c14-11-7-8(16(18)19)6-10(12(11)15)13(17)20-4-3-9-2-1-5-21-9/h1-2,5-7H,3-4H2.
What are the key properties of 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate?
2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate has a molecular weight of 346.19 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate is sourced from PubChem (CID 107167083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).