ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

C23H23N3O7S — CID 20873596

IUPACethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OC)cc4OC)cc3N)cc2c1C
InChIInChI=1S/C23H23N3O7S/c1-5-32-23(27)22-13(2)17-11-15(7-9-19(17)33-22)34(28,29)26-21(24)12-18(25-26)16-8-6-14(30-3)10-20(16)31-4/h6-12H,5,24H2,1-4H3
InChIKeyDVMNAHPLTVKSKM-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.62
Rot. Bonds7

About ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 20873596) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID20873596
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Nameethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OC)cc4OC)cc3N)cc2c1C
InChIInChI=1S/C23H23N3O7S/c1-5-32-23(27)22-13(2)17-11-15(7-9-19(17)33-22)34(28,29)26-21(24)12-18(25-26)16-8-6-14(30-3)10-20(16)31-4/h6-12H,5,24H2,1-4H3
InChIKeyDVMNAHPLTVKSKM-UHFFFAOYSA-N
XLogP3.62
TPSA135.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (CID 20873596) is ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OC)cc4OC)cc3N)cc2c1C.
What is the InChIKey of ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is DVMNAHPLTVKSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-5-32-23(27)22-13(2)17-11-15(7-9-19(17)33-22)34(28,29)26-21(24)12-18(25-26)16-8-6-14(30-3)10-20(16)31-4/h6-12H,5,24H2,1-4H3.
What are the key properties of ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-amino-3-(2,4-dimethoxyphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 20873596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).