(2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate

C16H16Cl2N2O4S — CID 22118399

IUPAC(2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate
SMILESCCn1nccc1OC(=O)c1ccc2c(c1C)C(Cl)C(Cl)CS2(=O)=O
InChIInChI=1S/C16H16Cl2N2O4S/c1-3-20-13(6-7-19-20)24-16(21)10-4-5-12-14(9(10)2)15(18)11(17)8-25(12,22)23/h4-7,11,15H,3,8H2,1-2H3
InChIKeyPIIPZEALRKQBHT-UHFFFAOYSA-N
MW403.29 g/mol
LogP3.11
Rot. Bonds3

About (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate

(2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate (PubChem CID 22118399) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate.

Molecular Properties

Compound Name(2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate
PubChem CID22118399
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC Name(2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate
SMILESCCn1nccc1OC(=O)c1ccc2c(c1C)C(Cl)C(Cl)CS2(=O)=O
InChIInChI=1S/C16H16Cl2N2O4S/c1-3-20-13(6-7-19-20)24-16(21)10-4-5-12-14(9(10)2)15(18)11(17)8-25(12,22)23/h4-7,11,15H,3,8H2,1-2H3
InChIKeyPIIPZEALRKQBHT-UHFFFAOYSA-N
XLogP3.11
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate?
The IUPAC name of (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate (CID 22118399) is (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate.
What is the SMILES notation for (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate?
The canonical SMILES for (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate is CCn1nccc1OC(=O)c1ccc2c(c1C)C(Cl)C(Cl)CS2(=O)=O.
What is the InChIKey of (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate?
The InChIKey is PIIPZEALRKQBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c1-3-20-13(6-7-19-20)24-16(21)10-4-5-12-14(9(10)2)15(18)11(17)8-25(12,22)23/h4-7,11,15H,3,8H2,1-2H3.
What are the key properties of (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate?
(2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate has a molecular weight of 403.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate is sourced from PubChem (CID 22118399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).