[2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate

C21H24ClN3O7S — CID 6217768

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1
InChIInChI=1S/C21H24ClN3O7S/c1-13-16(21(22)25(24-13)14-8-9-33(28,29)12-14)5-7-20(27)32-11-19(26)23-17-10-15(30-2)4-6-18(17)31-3/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,23,26)/b7-5+
InChIKeyAKSFPXGBAAYXGQ-FNORWQNLSA-N
MW497.96 g/mol
LogP2.42
Rot. Bonds8

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 6217768) has the molecular formula C21H24ClN3O7S and a molecular weight of 497.96 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID6217768
Molecular FormulaC21H24ClN3O7S
Molecular Weight497.96 g/mol
Exact Mass497.10
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1
InChIInChI=1S/C21H24ClN3O7S/c1-13-16(21(22)25(24-13)14-8-9-33(28,29)12-14)5-7-20(27)32-11-19(26)23-17-10-15(30-2)4-6-18(17)31-3/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,23,26)/b7-5+
InChIKeyAKSFPXGBAAYXGQ-FNORWQNLSA-N
XLogP2.42
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 6217768) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is AKSFPXGBAAYXGQ-FNORWQNLSA-N. The full InChI is InChI=1S/C21H24ClN3O7S/c1-13-16(21(22)25(24-13)14-8-9-33(28,29)12-14)5-7-20(27)32-11-19(26)23-17-10-15(30-2)4-6-18(17)31-3/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,23,26)/b7-5+.
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 497.96 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6217768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).