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

C16H17ClN2O4S — CID 22118441

IUPAC(2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate
SMILESCCn1nccc1OC(=O)c1ccc2c(c1C)C(Cl)CCS2(=O)=O
InChIInChI=1S/C16H17ClN2O4S/c1-3-19-14(6-8-18-19)23-16(20)11-4-5-13-15(10(11)2)12(17)7-9-24(13,21)22/h4-6,8,12H,3,7,9H2,1-2H3
InChIKeyDYAVJCDUCLWQFI-UHFFFAOYSA-N
MW368.84 g/mol
LogP2.89
Rot. Bonds3

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

(2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate (PubChem CID 22118441) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is (2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate.

Molecular Properties

Compound Name(2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate
PubChem CID22118441
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name(2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate
SMILESCCn1nccc1OC(=O)c1ccc2c(c1C)C(Cl)CCS2(=O)=O
InChIInChI=1S/C16H17ClN2O4S/c1-3-19-14(6-8-18-19)23-16(20)11-4-5-13-15(10(11)2)12(17)7-9-24(13,21)22/h4-6,8,12H,3,7,9H2,1-2H3
InChIKeyDYAVJCDUCLWQFI-UHFFFAOYSA-N
XLogP2.89
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylpyrazol-3-yl) 3,4-dichloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate
CID 22118399
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate
CID 54540362
(2-ethylpyrazol-3-yl) 2-methyl-6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 141231482
[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate
CID 19693790
5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid
CID 15278551
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 15278477
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
(2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate
CID 90953961
(3-cyclopropyl-1-ethylpyrazol-5-yl) 2,3-dichlorobenzoate
CID 140993966
(7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 54280145
[8-(dimethylamino)-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 54231227
1-cyclopropyl-N-[(2-ethylpyrazol-3-yl)methyl]methanamine
CID 115761680

Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate?
The IUPAC name of (2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate (CID 22118441) is (2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate.
What is the SMILES notation for (2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate?
The canonical SMILES for (2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate is CCn1nccc1OC(=O)c1ccc2c(c1C)C(Cl)CCS2(=O)=O.
What is the InChIKey of (2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate?
The InChIKey is DYAVJCDUCLWQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-3-19-14(6-8-18-19)23-16(20)11-4-5-13-15(10(11)2)12(17)7-9-24(13,21)22/h4-6,8,12H,3,7,9H2,1-2H3.
What are the key properties of (2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate?
(2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate has a molecular weight of 368.84 g/mol, XLogP of 2.89, 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) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate is sourced from PubChem (CID 22118441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).