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

C20H20ClN3O7S — CID 6050862

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20ClN3O7S/c1-12-15(20(21)24(23-12)14-6-7-32(27,28)10-14)3-5-19(26)29-9-18(25)22-13-2-4-16-17(8-13)31-11-30-16/h2-5,8,14H,6-7,9-11H2,1H3,(H,22,25)/b5-3+
InChIKeyMKINNXNTOATWKJ-HWKANZROSA-N
MW481.91 g/mol
LogP2.13
Rot. Bonds6

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 6050862) has the molecular formula C20H20ClN3O7S and a molecular weight of 481.91 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID6050862
Molecular FormulaC20H20ClN3O7S
Molecular Weight481.91 g/mol
Exact Mass481.07
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20ClN3O7S/c1-12-15(20(21)24(23-12)14-6-7-32(27,28)10-14)3-5-19(26)29-9-18(25)22-13-2-4-16-17(8-13)31-11-30-16/h2-5,8,14H,6-7,9-11H2,1H3,(H,22,25)/b5-3+
InChIKeyMKINNXNTOATWKJ-HWKANZROSA-N
XLogP2.13
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 52.13
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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 6050862) is [2-(1,3-benzodioxol-5-ylamino)-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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is MKINNXNTOATWKJ-HWKANZROSA-N. The full InChI is InChI=1S/C20H20ClN3O7S/c1-12-15(20(21)24(23-12)14-6-7-32(27,28)10-14)3-5-19(26)29-9-18(25)22-13-2-4-16-17(8-13)31-11-30-16/h2-5,8,14H,6-7,9-11H2,1H3,(H,22,25)/b5-3+.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 481.91 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6050862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).