methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate

C15H16N4O6S2 — CID 88722375

IUPACmethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(S(=O)(=O)NC(=O)Nc2nc(C)cc(OC)n2)C1=S
InChIInChI=1S/C15H16N4O6S2/c1-8-7-11(24-2)17-14(16-8)18-15(21)19-27(22,23)10-6-4-5-9(12(10)26)13(20)25-3/h4-7,10H,1-3H3,(H2,16,17,18,19,21)
InChIKeyIBQWHYMQHMIWTM-UHFFFAOYSA-N
MW412.45 g/mol
LogP0.65
Rot. Bonds5

About methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate

methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate (PubChem CID 88722375) has the molecular formula C15H16N4O6S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
PubChem CID88722375
Molecular FormulaC15H16N4O6S2
Molecular Weight412.45 g/mol
Exact Mass412.05
IUPAC Namemethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(S(=O)(=O)NC(=O)Nc2nc(C)cc(OC)n2)C1=S
InChIInChI=1S/C15H16N4O6S2/c1-8-7-11(24-2)17-14(16-8)18-15(21)19-27(22,23)10-6-4-5-9(12(10)26)13(20)25-3/h4-7,10H,1-3H3,(H2,16,17,18,19,21)
InChIKeyIBQWHYMQHMIWTM-UHFFFAOYSA-N
XLogP0.65
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)-3-[5-(2-methyl-1,3-thiazol-4-yl)-6-sulfanylidenecyclohexa-1,3-dien-1-yl]sulfonylurea
CID 23162038
methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364392
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
methyl 3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-propan-2-ylthiophene-2-carboxylate
CID 142637863
1-[(4-chloro-1,3-thiazol-5-yl)sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13228698
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 107602133
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(1-methyl-4-prop-1-enylpyrazol-5-yl)sulfonylurea
CID 54526151
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
(2-ethoxyphenyl) N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]sulfamate
CID 20762994
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107605555
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107602103

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate (CID 88722375) is methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(S(=O)(=O)NC(=O)Nc2nc(C)cc(OC)n2)C1=S.
What is the InChIKey of methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
The InChIKey is IBQWHYMQHMIWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S2/c1-8-7-11(24-2)17-14(16-8)18-15(21)19-27(22,23)10-6-4-5-9(12(10)26)13(20)25-3/h4-7,10H,1-3H3,(H2,16,17,18,19,21).
What are the key properties of methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 88722375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).