methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C17H13ClN4O7S2 — CID 135434757

IUPACmethyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cscc2NC(=O)NS(=O)(=O)c2ccccc2Cl)[nH]c(=O)c1O
InChIInChI=1S/C17H13ClN4O7S2/c1-29-16(25)12-13(23)15(24)21-14(20-12)8-6-30-7-10(8)19-17(26)22-31(27,28)11-5-3-2-4-9(11)18/h2-7,23H,1H3,(H2,19,22,26)(H,20,21,24)
InChIKeySGSXNYIHWPMCIM-UHFFFAOYSA-N
MW484.90 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135434757) has the molecular formula C17H13ClN4O7S2 and a molecular weight of 484.90 g/mol. Its IUPAC name is methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135434757
Molecular FormulaC17H13ClN4O7S2
Molecular Weight484.90 g/mol
Exact Mass483.99
IUPAC Namemethyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cscc2NC(=O)NS(=O)(=O)c2ccccc2Cl)[nH]c(=O)c1O
InChIInChI=1S/C17H13ClN4O7S2/c1-29-16(25)12-13(23)15(24)21-14(20-12)8-6-30-7-10(8)19-17(26)22-31(27,28)11-5-3-2-4-9(11)18/h2-7,23H,1H3,(H2,19,22,26)(H,20,21,24)
InChIKeySGSXNYIHWPMCIM-UHFFFAOYSA-N
XLogP2.15
TPSA167.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 135434757) is methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(-c2cscc2NC(=O)NS(=O)(=O)c2ccccc2Cl)[nH]c(=O)c1O.
What is the InChIKey of methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is SGSXNYIHWPMCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O7S2/c1-29-16(25)12-13(23)15(24)21-14(20-12)8-6-30-7-10(8)19-17(26)22-31(27,28)11-5-3-2-4-9(11)18/h2-7,23H,1H3,(H2,19,22,26)(H,20,21,24).
What are the key properties of methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 484.90 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135434757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).