N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C24H27N3O5S — CID 22519950

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1OCC
InChIInChI=1S/C24H27N3O5S/c1-4-31-19-11-10-16(14-20(19)32-5-2)12-13-25-24(28)22-18-15-33(29,30)21-9-7-6-8-17(21)23(18)27(3)26-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,28)
InChIKeyAIJNCQYMEJFULS-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.14
Rot. Bonds8

About N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22519950) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22519950
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1OCC
InChIInChI=1S/C24H27N3O5S/c1-4-31-19-11-10-16(14-20(19)32-5-2)12-13-25-24(28)22-18-15-33(29,30)21-9-7-6-8-17(21)23(18)27(3)26-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,28)
InChIKeyAIJNCQYMEJFULS-UHFFFAOYSA-N
XLogP3.14
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22519950) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CCOc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is AIJNCQYMEJFULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-4-31-19-11-10-16(14-20(19)32-5-2)12-13-25-24(28)22-18-15-33(29,30)21-9-7-6-8-17(21)23(18)27(3)26-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22519950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).