methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate

C12H13N5O5S2 — CID 13390206

IUPACmethyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1
InChIInChI=1S/C12H13N5O5S2/c1-6-13-7(2)15-11(14-6)16-12(19)17-24(20,21)10-8(4-5-23-10)9(18)22-3/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
InChIKeyYUDSMUYIUWOPEQ-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate

methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate (PubChem CID 13390206) has the molecular formula C12H13N5O5S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate
PubChem CID13390206
Molecular FormulaC12H13N5O5S2
Molecular Weight371.40 g/mol
Exact Mass371.04
IUPAC Namemethyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1
InChIInChI=1S/C12H13N5O5S2/c1-6-13-7(2)15-11(14-6)16-12(19)17-24(20,21)10-8(4-5-23-10)9(18)22-3/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
InChIKeyYUDSMUYIUWOPEQ-UHFFFAOYSA-N
XLogP0.85
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate (CID 13390206) is methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate is COC(=O)c1ccsc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1.
What is the InChIKey of methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate?
The InChIKey is YUDSMUYIUWOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5S2/c1-6-13-7(2)15-11(14-6)16-12(19)17-24(20,21)10-8(4-5-23-10)9(18)22-3/h4-5H,1-3H3,(H2,13,14,15,16,17,19).
What are the key properties of methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate?
methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 13390206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).