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

C21H24ClN3O5S — CID 6111344

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24ClN3O5S/c1-15-18(21(22)25(23-15)12-16-6-4-3-5-7-16)8-9-20(27)30-13-19(26)24(2)17-10-11-31(28,29)14-17/h3-9,17H,10-14H2,1-2H3/b9-8+
InChIKeyXOXXHKUXKZVLJZ-CMDGGOBGSA-N
MW465.96 g/mol
LogP2.10
Rot. Bonds7

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 6111344) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID6111344
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24ClN3O5S/c1-15-18(21(22)25(23-15)12-16-6-4-3-5-7-16)8-9-20(27)30-13-19(26)24(2)17-10-11-31(28,29)14-17/h3-9,17H,10-14H2,1-2H3/b9-8+
InChIKeyXOXXHKUXKZVLJZ-CMDGGOBGSA-N
XLogP2.10
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 6111344) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is XOXXHKUXKZVLJZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-15-18(21(22)25(23-15)12-16-6-4-3-5-7-16)8-9-20(27)30-13-19(26)24(2)17-10-11-31(28,29)14-17/h3-9,17H,10-14H2,1-2H3/b9-8+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 465.96 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 6111344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).