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

C16H18N2O5S — CID 23363318

IUPAC4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one
SMILESCOC1CCS(=O)(=O)c2ccc(C(=O)c3c[nH]n(C)c3=O)c(C)c21
InChIInChI=1S/C16H18N2O5S/c1-9-10(15(19)11-8-17-18(2)16(11)20)4-5-13-14(9)12(23-3)6-7-24(13,21)22/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyYYXRMVBFYNTAKM-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.12
Rot. Bonds3

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

4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 23363318) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one
PubChem CID23363318
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one
SMILESCOC1CCS(=O)(=O)c2ccc(C(=O)c3c[nH]n(C)c3=O)c(C)c21
InChIInChI=1S/C16H18N2O5S/c1-9-10(15(19)11-8-17-18(2)16(11)20)4-5-13-14(9)12(23-3)6-7-24(13,21)22/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyYYXRMVBFYNTAKM-UHFFFAOYSA-N
XLogP1.12
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one (CID 23363318) is 4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one is COC1CCS(=O)(=O)c2ccc(C(=O)c3c[nH]n(C)c3=O)c(C)c21.
What is the InChIKey of 4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is YYXRMVBFYNTAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-9-10(15(19)11-8-17-18(2)16(11)20)4-5-13-14(9)12(23-3)6-7-24(13,21)22/h4-5,8,12,17H,6-7H2,1-3H3.
What are the key properties of 4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one?
4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 350.40 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 23363318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).