trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride

C17H29ClN3Na3O7S3 — CID 162167490

IUPACtrisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride
SMILESC.C.COC(=O)c1sccc1N.Cl.Nc1ccsc1.Nc1ccsc1C(=O)[O-].O.[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C6H7NO2S.C5H5NO2S.C4H5NS.2CH4.ClH.3Na.3H2O/c1-9-6(8)5-4(7)2-3-10-5;6-3-1-2-9-4(3)5(7)8;5-4-1-2-6-3-4;;;;;;;;;/h2-3H,7H2,1H3;1-2H,6H2,(H,7,8);1-3H,5H2;2*1H4;1H;;;;3*1H2/q;;;;;;3*+1;;;/p-3
InChIKeyZBQHIYUGHFEXAH-UHFFFAOYSA-K
MW588.06 g/mol
LogP-6.33
Rot. Bonds2

About trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride

trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride (PubChem CID 162167490) has the molecular formula C17H29ClN3Na3O7S3 and a molecular weight of 588.06 g/mol. Its IUPAC name is trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride.

Molecular Properties

Compound Nametrisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride
PubChem CID162167490
Molecular FormulaC17H29ClN3Na3O7S3
Molecular Weight588.06 g/mol
Exact Mass587.05
IUPAC Nametrisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride
SMILESC.C.COC(=O)c1sccc1N.Cl.Nc1ccsc1.Nc1ccsc1C(=O)[O-].O.[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C6H7NO2S.C5H5NO2S.C4H5NS.2CH4.ClH.3Na.3H2O/c1-9-6(8)5-4(7)2-3-10-5;6-3-1-2-9-4(3)5(7)8;5-4-1-2-6-3-4;;;;;;;;;/h2-3H,7H2,1H3;1-2H,6H2,(H,7,8);1-3H,5H2;2*1H4;1H;;;;3*1H2/q;;;;;;3*+1;;;/p-3
InChIKeyZBQHIYUGHFEXAH-UHFFFAOYSA-K
XLogP-6.33
TPSA235.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.06
LogP ≤ 5-6.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

sodium 3-aminothiophene-2-carboxylate
CID 23674963
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
[2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 61316603
4-amino-2-methoxycarbonylthiophene-3-carboxylic acid;hydrochloride
CID 71651235
thiophen-3-amine
CID 640543
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
sodium 2-methoxycarbonylthiophene-3-sulfinate
CID 130862414
3-amino-N-(1-thiophen-3-ylethyl)thiophene-2-carboxamide
CID 62840601
methyl 3-[(2-thiophen-3-ylacetyl)amino]thiophene-2-carboxylate
CID 43408027
2-methoxycarbonylthiophene-3-diazonium
CID 2780248
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
potassium 3-methoxythiophene-2-carboxylate
CID 172727491

Frequently Asked Questions

What is the IUPAC name of trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride?
The IUPAC name of trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride (CID 162167490) is trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride.
What is the SMILES notation for trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride?
The canonical SMILES for trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride is C.C.COC(=O)c1sccc1N.Cl.Nc1ccsc1.Nc1ccsc1C(=O)[O-].O.[Na+].[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride?
The InChIKey is ZBQHIYUGHFEXAH-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H7NO2S.C5H5NO2S.C4H5NS.2CH4.ClH.3Na.3H2O/c1-9-6(8)5-4(7)2-3-10-5;6-3-1-2-9-4(3)5(7)8;5-4-1-2-6-3-4;;;;;;;;;/h2-3H,7H2,1H3;1-2H,6H2,(H,7,8);1-3H,5H2;2*1H4;1H;;;;3*1H2/q;;;;;;3*+1;;;/p-3.
What are the key properties of trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride?
trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride has a molecular weight of 588.06 g/mol, XLogP of -6.33, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-aminothiophene-2-carboxylate;methane;methyl 3-aminothiophene-2-carboxylate;thiophen-3-amine;dihydroxide;hydrate;hydrochloride is sourced from PubChem (CID 162167490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).