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

C21H22ClN3O7S — CID 2497946

IUPAC[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C21H22ClN3O7S/c1-13-15(20(22)25(24-13)14-9-10-33(29,30)12-14)7-8-19(27)32-11-18(26)23-21(28)16-5-3-4-6-17(16)31-2/h3-8,14H,9-12H2,1-2H3,(H,23,26,28)/b8-7+/t14-/m0/s1
InChIKeyUQGRPRSIKYEAGL-NPQIQWPPSA-N
MW495.94 g/mol
LogP1.73
Rot. Bonds7

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

[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2497946) has the molecular formula C21H22ClN3O7S and a molecular weight of 495.94 g/mol. Its IUPAC name is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2497946
Molecular FormulaC21H22ClN3O7S
Molecular Weight495.94 g/mol
Exact Mass495.09
IUPAC Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C21H22ClN3O7S/c1-13-15(20(22)25(24-13)14-9-10-33(29,30)12-14)7-8-19(27)32-11-18(26)23-21(28)16-5-3-4-6-17(16)31-2/h3-8,14H,9-12H2,1-2H3,(H,23,26,28)/b8-7+/t14-/m0/s1
InChIKeyUQGRPRSIKYEAGL-NPQIQWPPSA-N
XLogP1.73
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 51.73
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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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 4676670
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 6267712
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2497351
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2568881
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2484289
[2-oxo-2-(prop-2-enylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2418431
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 71953367
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2482875
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2560486
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2494128
(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830582
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 4832646

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2497946) is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is COc1ccccc1C(=O)NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is UQGRPRSIKYEAGL-NPQIQWPPSA-N. The full InChI is InChI=1S/C21H22ClN3O7S/c1-13-15(20(22)25(24-13)14-9-10-33(29,30)12-14)7-8-19(27)32-11-18(26)23-21(28)16-5-3-4-6-17(16)31-2/h3-8,14H,9-12H2,1-2H3,(H,23,26,28)/b8-7+/t14-/m0/s1.
What are the key properties of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 495.94 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2497946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).