[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C29H27N3O7S — CID 4621427

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCN(C(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C29H27N3O7S/c1-2-31(23-14-15-40(36,37)19-23)26(33)18-38-27(34)13-12-21-17-32(22-9-4-3-5-10-22)30-28(21)24-16-20-8-6-7-11-25(20)39-29(24)35/h3-13,16-17,23H,2,14-15,18-19H2,1H3
InChIKeyRWEDWRADADPCIR-UHFFFAOYSA-N
MW561.62 g/mol
LogP3.24
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 4621427) has the molecular formula C29H27N3O7S and a molecular weight of 561.62 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID4621427
Molecular FormulaC29H27N3O7S
Molecular Weight561.62 g/mol
Exact Mass561.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCN(C(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C29H27N3O7S/c1-2-31(23-14-15-40(36,37)19-23)26(33)18-38-27(34)13-12-21-17-32(22-9-4-3-5-10-22)30-28(21)24-16-20-8-6-7-11-25(20)39-29(24)35/h3-13,16-17,23H,2,14-15,18-19H2,1H3
InChIKeyRWEDWRADADPCIR-UHFFFAOYSA-N
XLogP3.24
TPSA128.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6291320
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41144188
ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate
CID 4998362
[2-(N-methylanilino)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3896705
3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 56520937
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2107868
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509803
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506452
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8724870
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3413145
ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5337244

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 4621427) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is CCN(C(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is RWEDWRADADPCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O7S/c1-2-31(23-14-15-40(36,37)19-23)26(33)18-38-27(34)13-12-21-17-32(22-9-4-3-5-10-22)30-28(21)24-16-20-8-6-7-11-25(20)39-29(24)35/h3-13,16-17,23H,2,14-15,18-19H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 561.62 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4621427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).