2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one

C19H24N2O5S — CID 67732486

IUPAC2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(OC(C)C)CCS3(=O)=O)c1=O
InChIInChI=1S/C19H24N2O5S/c1-5-21-19(23)14(10-20-21)18(22)13-6-7-16-17(12(13)4)15(26-11(2)3)8-9-27(16,24)25/h6-7,10-11,15,20H,5,8-9H2,1-4H3
InChIKeyFMZBIQNVPSWNDH-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.38
Rot. Bonds5

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

2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one (PubChem CID 67732486) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
PubChem CID67732486
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(OC(C)C)CCS3(=O)=O)c1=O
InChIInChI=1S/C19H24N2O5S/c1-5-21-19(23)14(10-20-21)18(22)13-6-7-16-17(12(13)4)15(26-11(2)3)8-9-27(16,24)25/h6-7,10-11,15,20H,5,8-9H2,1-4H3
InChIKeyFMZBIQNVPSWNDH-UHFFFAOYSA-N
XLogP2.38
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one (CID 67732486) is 2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc3c(c2C)C(OC(C)C)CCS3(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
The InChIKey is FMZBIQNVPSWNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-5-21-19(23)14(10-20-21)18(22)13-6-7-16-17(12(13)4)15(26-11(2)3)8-9-27(16,24)25/h6-7,10-11,15,20H,5,8-9H2,1-4H3.
What are the key properties of 2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one has a molecular weight of 392.48 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(5-methyl-1,1-dioxo-4-propan-2-yloxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 67732486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).