(4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one

C20H25N3O6S2 — CID 59876145

IUPAC(4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one
SMILESCCCS(=O)(=O)/C(=C1\C=NN(CC)C1=O)c1ccc2c(c1C)/C(=N/OC)CCS2(=O)=O
InChIInChI=1S/C20H25N3O6S2/c1-5-10-31(27,28)19(15-12-21-23(6-2)20(15)24)14-7-8-17-18(13(14)3)16(22-29-4)9-11-30(17,25)26/h7-8,12H,5-6,9-11H2,1-4H3/b19-15+,22-16+
InChIKeyNXQDASOYVSFELG-REQTXOKCSA-N
MW467.57 g/mol
LogP1.91
Rot. Bonds6

About (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one

(4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one (PubChem CID 59876145) has the molecular formula C20H25N3O6S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one
PubChem CID59876145
Molecular FormulaC20H25N3O6S2
Molecular Weight467.57 g/mol
Exact Mass467.12
IUPAC Name(4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one
SMILESCCCS(=O)(=O)/C(=C1\C=NN(CC)C1=O)c1ccc2c(c1C)/C(=N/OC)CCS2(=O)=O
InChIInChI=1S/C20H25N3O6S2/c1-5-10-31(27,28)19(15-12-21-23(6-2)20(15)24)14-7-8-17-18(13(14)3)16(22-29-4)9-11-30(17,25)26/h7-8,12H,5-6,9-11H2,1-4H3/b19-15+,22-16+
InChIKeyNXQDASOYVSFELG-REQTXOKCSA-N
XLogP1.91
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)
CID 172938478
[1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate
CID 22086192
[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 54372596
(4Z)-4-methoxyimino-5-methyl-N-(2-methyl-1,2,4-triazol-3-yl)-1,1-dioxo-2,3-dihydrothiochromene-6-carboxamide
CID 118443393
2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one
CID 86590611
[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate
CID 19693790
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 15278477
[1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone
CID 147872023
1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
CID 105357092
[1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate
CID 123236702
4-methoxyimino-N-[4-[2-(propylamino)ethoxy]phenyl]-1,5,6,7-tetrahydroindazole-3-carboxamide
CID 158879158
[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate
CID 58308325

Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one (CID 59876145) is (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one is CCCS(=O)(=O)/C(=C1\C=NN(CC)C1=O)c1ccc2c(c1C)/C(=N/OC)CCS2(=O)=O.
What is the InChIKey of (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one?
The InChIKey is NXQDASOYVSFELG-REQTXOKCSA-N. The full InChI is InChI=1S/C20H25N3O6S2/c1-5-10-31(27,28)19(15-12-21-23(6-2)20(15)24)14-7-8-17-18(13(14)3)16(22-29-4)9-11-30(17,25)26/h7-8,12H,5-6,9-11H2,1-4H3/b19-15+,22-16+.
What are the key properties of (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one?
(4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one has a molecular weight of 467.57 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one is sourced from PubChem (CID 59876145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).