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

C22H23N3O5S — CID 22519993

IUPACN-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-25-21-16-6-4-5-7-19(16)31(27,28)13-17(21)20(24-25)22(26)23-11-10-14-8-9-15(29-2)12-18(14)30-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,26)
InChIKeyNJWXJDZXDZVFJV-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.36
Rot. Bonds6

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

N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22519993) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22519993
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-25-21-16-6-4-5-7-19(16)31(27,28)13-17(21)20(24-25)22(26)23-11-10-14-8-9-15(29-2)12-18(14)30-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,26)
InChIKeyNJWXJDZXDZVFJV-UHFFFAOYSA-N
XLogP2.36
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22519993) is N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is COc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c(OC)c1.
What is the InChIKey of N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is NJWXJDZXDZVFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-25-21-16-6-4-5-7-19(16)31(27,28)13-17(21)20(24-25)22(26)23-11-10-14-8-9-15(29-2)12-18(14)30-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22519993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).