N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H27N3O6S — CID 4278497

IUPACN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2c3c(nn2-c2ccc(C)c(C)c2)CS(=O)(=O)C3)cc(OC)c1OC
InChIInChI=1S/C25H27N3O6S/c1-15-6-8-18(10-16(15)2)28-25(19-13-35(30,31)14-20(19)27-28)26-23(29)9-7-17-11-21(32-3)24(34-5)22(12-17)33-4/h6-12H,13-14H2,1-5H3,(H,26,29)
InChIKeyRYRSSGLEHPTBPY-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.60
Rot. Bonds7

About N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 4278497) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID4278497
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2c3c(nn2-c2ccc(C)c(C)c2)CS(=O)(=O)C3)cc(OC)c1OC
InChIInChI=1S/C25H27N3O6S/c1-15-6-8-18(10-16(15)2)28-25(19-13-35(30,31)14-20(19)27-28)26-23(29)9-7-17-11-21(32-3)24(34-5)22(12-17)33-4/h6-12H,13-14H2,1-5H3,(H,26,29)
InChIKeyRYRSSGLEHPTBPY-UHFFFAOYSA-N
XLogP3.60
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 40855664
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3450139
(E)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6019297
N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4139157
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5012911
5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 4217906
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4621626
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78775496
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
1-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 44892859
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide
CID 4565707
(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55377766

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 4278497) is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2c3c(nn2-c2ccc(C)c(C)c2)CS(=O)(=O)C3)cc(OC)c1OC.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is RYRSSGLEHPTBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-15-6-8-18(10-16(15)2)28-25(19-13-35(30,31)14-20(19)27-28)26-23(29)9-7-17-11-21(32-3)24(34-5)22(12-17)33-4/h6-12H,13-14H2,1-5H3,(H,26,29).
What are the key properties of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 497.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4278497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).