ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C20H18N2O2S2 — CID 66580766

IUPACethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(SC)c2)c2c1CSc1ccccc1-2
InChIInChI=1S/C20H18N2O2S2/c1-3-24-20(23)18-16-12-26-17-10-5-4-9-15(17)19(16)22(21-18)13-7-6-8-14(11-13)25-2/h4-11H,3,12H2,1-2H3
InChIKeyQTVGMAXAIXPXPF-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.04
Rot. Bonds4

About ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66580766) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66580766
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Nameethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(SC)c2)c2c1CSc1ccccc1-2
InChIInChI=1S/C20H18N2O2S2/c1-3-24-20(23)18-16-12-26-17-10-5-4-9-15(17)19(16)22(21-18)13-7-6-8-14(11-13)25-2/h4-11H,3,12H2,1-2H3
InChIKeyQTVGMAXAIXPXPF-UHFFFAOYSA-N
XLogP5.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580754
ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741
ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 54501406
ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 122545637
ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 54461559
5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate
CID 67787723
ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 178148487
[1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123249872
[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate
CID 123156332
1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123827813
1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123409611

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66580766) is ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(SC)c2)c2c1CSc1ccccc1-2.
What is the InChIKey of ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is QTVGMAXAIXPXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-3-24-20(23)18-16-12-26-17-10-5-4-9-15(17)19(16)22(21-18)13-7-6-8-14(11-13)25-2/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66580766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).