ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate

C13H9Cl2NO4S2 — CID 46932330

IUPACethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C13H9Cl2NO4S2/c1-2-20-12(17)10-6-8(16(18)19)13(22-10)21-9-5-3-4-7(14)11(9)15/h3-6H,2H2,1H3
InChIKeyMNGKHKXKOYPHOM-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.29
Rot. Bonds5

About ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate

ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate (PubChem CID 46932330) has the molecular formula C13H9Cl2NO4S2 and a molecular weight of 378.26 g/mol. Its IUPAC name is ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate
PubChem CID46932330
Molecular FormulaC13H9Cl2NO4S2
Molecular Weight378.26 g/mol
Exact Mass376.94
IUPAC Nameethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C13H9Cl2NO4S2/c1-2-20-12(17)10-6-8(16(18)19)13(22-10)21-9-5-3-4-7(14)11(9)15/h3-6H,2H2,1H3
InChIKeyMNGKHKXKOYPHOM-UHFFFAOYSA-N
XLogP5.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 55.29
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

9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
CID 157483204
methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
CID 46932421
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CID 43448985
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CID 62083715
ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358893
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate?
The IUPAC name of ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate (CID 46932330) is ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1.
What is the InChIKey of ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate?
The InChIKey is MNGKHKXKOYPHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO4S2/c1-2-20-12(17)10-6-8(16(18)19)13(22-10)21-9-5-3-4-7(14)11(9)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate?
ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate has a molecular weight of 378.26 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate is sourced from PubChem (CID 46932330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).