2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one

C17H21N3O4S — CID 22118386

IUPAC2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(NC)CCS3(=O)=O)c1=O
InChIInChI=1S/C17H21N3O4S/c1-4-20-17(22)12(9-19-20)16(21)11-5-6-14-15(10(11)2)13(18-3)7-8-25(14,23)24/h5-6,9,13,18-19H,4,7-8H2,1-3H3
InChIKeyWXNIODWGPUSTOM-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.17
Rot. Bonds4

About 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one

2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (PubChem CID 22118386) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
PubChem CID22118386
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(NC)CCS3(=O)=O)c1=O
InChIInChI=1S/C17H21N3O4S/c1-4-20-17(22)12(9-19-20)16(21)11-5-6-14-15(10(11)2)13(18-3)7-8-25(14,23)24/h5-6,9,13,18-19H,4,7-8H2,1-3H3
InChIKeyWXNIODWGPUSTOM-UHFFFAOYSA-N
XLogP1.17
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 15477812
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrazol-3-one
CID 15538312
2-ethyl-4-[3-(4-fluorophenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183175
2-ethyl-4-[3-(2-fluorophenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183204
4-[3,3-bis(fluoromethyl)-5-methyl-1,1,4-trioxo-2H-thiochromene-6-carbonyl]-2-ethyl-1H-pyrazol-3-one
CID 22118378
2-ethyl-4-(8-fluoro-5-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 22118414
2-ethyl-4-[4-(2-fluoroethoxyimino)-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 53662736
2-ethyl-4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 53977689
2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 57002233
2-ethyl-4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 57248240
4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 57268070
2-ethyl-4-[3-ethylsulfonyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 67103554

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (CID 22118386) is 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc3c(c2C)C(NC)CCS3(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The InChIKey is WXNIODWGPUSTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-4-20-17(22)12(9-19-20)16(21)11-5-6-14-15(10(11)2)13(18-3)7-8-25(14,23)24/h5-6,9,13,18-19H,4,7-8H2,1-3H3.
What are the key properties of 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one has a molecular weight of 363.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is sourced from PubChem (CID 22118386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).