[3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate

C18H18N4O8S2 — CID 70483799

IUPAC[3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C18H18N4O8S2/c1-4-29-18(24)30-15-14(10-7-5-6-8-11(10)31-15)32(25,26)22-17(23)21-16-19-12(27-2)9-13(20-16)28-3/h5-9H,4H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyVNJKKWNUOQWIDW-UHFFFAOYSA-N
MW482.50 g/mol
LogP2.75
Rot. Bonds7

About [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate

[3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate (PubChem CID 70483799) has the molecular formula C18H18N4O8S2 and a molecular weight of 482.50 g/mol. Its IUPAC name is [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate
PubChem CID70483799
Molecular FormulaC18H18N4O8S2
Molecular Weight482.50 g/mol
Exact Mass482.06
IUPAC Name[3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C18H18N4O8S2/c1-4-29-18(24)30-15-14(10-7-5-6-8-11(10)31-15)32(25,26)22-17(23)21-16-19-12(27-2)9-13(20-16)28-3/h5-9H,4H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyVNJKKWNUOQWIDW-UHFFFAOYSA-N
XLogP2.75
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate
CID 57251106
3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid
CID 70416029
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methoxypyrazole-4-carboxylate
CID 139620302
1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 21466994
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea
CID 19866062

Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate?
The IUPAC name of [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate (CID 70483799) is [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate.
What is the SMILES notation for [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate?
The canonical SMILES for [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate is CCOC(=O)Oc1sc2ccccc2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate?
The InChIKey is VNJKKWNUOQWIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O8S2/c1-4-29-18(24)30-15-14(10-7-5-6-8-11(10)31-15)32(25,26)22-17(23)21-16-19-12(27-2)9-13(20-16)28-3/h5-9H,4H2,1-3H3,(H2,19,20,21,22,23).
What are the key properties of [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate?
[3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate has a molecular weight of 482.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate is sourced from PubChem (CID 70483799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).