sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate

C23H27N10NaO12S4 — CID 173211427

IUPACsodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2)CC=CS1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(=O)O)n1.[H-].[Na+]
InChIInChI=1S/C12H15N5O6S2.C11H11N5O6S2.Na.H/c1-7-13-9(16-11(14-7)23-3)15-10(19)17-25(20,21)12(8(18)22-2)5-4-6-24-12;1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18;;/h4,6H,5H2,1-3H3,(H2,13,14,15,16,17,19);3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19);;/q;;+1;-1
InChIKeyWSJXPCCVLMYSER-UHFFFAOYSA-N
MW786.78 g/mol
LogP-2.26
Rot. Bonds10

About sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate

sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate (PubChem CID 173211427) has the molecular formula C23H27N10NaO12S4 and a molecular weight of 786.78 g/mol. Its IUPAC name is sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate.

Molecular Properties

Compound Namesodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate
PubChem CID173211427
Molecular FormulaC23H27N10NaO12S4
Molecular Weight786.78 g/mol
Exact Mass786.06
IUPAC Namesodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2)CC=CS1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(=O)O)n1.[H-].[Na+]
InChIInChI=1S/C12H15N5O6S2.C11H11N5O6S2.Na.H/c1-7-13-9(16-11(14-7)23-3)15-10(19)17-25(20,21)12(8(18)22-2)5-4-6-24-12;1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18;;/h4,6H,5H2,1-3H3,(H2,13,14,15,16,17,19);3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19);;/q;;+1;-1
InChIKeyWSJXPCCVLMYSER-UHFFFAOYSA-N
XLogP-2.26
TPSA309.94 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.78
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate?
The IUPAC name of sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate (CID 173211427) is sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate.
What is the SMILES notation for sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate?
The canonical SMILES for sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate is COC(=O)C1(S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2)CC=CS1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(=O)O)n1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate?
The InChIKey is WSJXPCCVLMYSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O6S2.C11H11N5O6S2.Na.H/c1-7-13-9(16-11(14-7)23-3)15-10(19)17-25(20,21)12(8(18)22-2)5-4-6-24-12;1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18;;/h4,6H,5H2,1-3H3,(H2,13,14,15,16,17,19);3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19);;/q;;+1;-1.
What are the key properties of sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate?
sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate has a molecular weight of 786.78 g/mol, XLogP of -2.26, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3H-thiophene-2-carboxylate is sourced from PubChem (CID 173211427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).