sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate

C14H12NNaO3S2 — CID 42624946

IUPACsodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate
SMILESCCOC(=O)c1c([S-])sc(C(=O)c2ccccc2)c1N.[Na+]
InChIInChI=1S/C14H13NO3S2.Na/c1-2-18-13(17)9-10(15)12(20-14(9)19)11(16)8-6-4-3-5-7-8;/h3-7,19H,2,15H2,1H3;/q;+1/p-1
InChIKeyJLDIYXMNJINMAP-UHFFFAOYSA-M
MW329.38 g/mol
LogP-0.35
Rot. Bonds4

About sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate

sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate (PubChem CID 42624946) has the molecular formula C14H12NNaO3S2 and a molecular weight of 329.38 g/mol. Its IUPAC name is sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate.

Molecular Properties

Compound Namesodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate
PubChem CID42624946
Molecular FormulaC14H12NNaO3S2
Molecular Weight329.38 g/mol
Exact Mass329.02
IUPAC Namesodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate
SMILESCCOC(=O)c1c([S-])sc(C(=O)c2ccccc2)c1N.[Na+]
InChIInChI=1S/C14H13NO3S2.Na/c1-2-18-13(17)9-10(15)12(20-14(9)19)11(16)8-6-4-3-5-7-8;/h3-7,19H,2,15H2,1H3;/q;+1/p-1
InChIKeyJLDIYXMNJINMAP-UHFFFAOYSA-M
XLogP-0.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate
CID 164668498
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate
CID 11387087
CID 158970570
CID 158970570
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
CID 2324637
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
CID 11384135
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241

Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate?
The IUPAC name of sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate (CID 42624946) is sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate.
What is the SMILES notation for sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate?
The canonical SMILES for sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate is CCOC(=O)c1c([S-])sc(C(=O)c2ccccc2)c1N.[Na+].
What is the InChIKey of sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate?
The InChIKey is JLDIYXMNJINMAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13NO3S2.Na/c1-2-18-13(17)9-10(15)12(20-14(9)19)11(16)8-6-4-3-5-7-8;/h3-7,19H,2,15H2,1H3;/q;+1/p-1.
What are the key properties of sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate?
sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate has a molecular weight of 329.38 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate is sourced from PubChem (CID 42624946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).