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

C23H23N3O6S — CID 40855664

IUPAC(Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C\C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc(OC)c1OC
InChIInChI=1S/C23H23N3O6S/c1-30-19-11-15(12-20(31-2)22(19)32-3)9-10-21(27)24-23-17-13-33(28,29)14-18(17)25-26(23)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,24,27)/b10-9-
InChIKeyHLGAHCVESXHWLD-KTKRTIGZSA-N
MW469.52 g/mol
LogP2.98
Rot. Bonds7

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

(Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 40855664) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is (Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID40855664
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name(Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C\C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc(OC)c1OC
InChIInChI=1S/C23H23N3O6S/c1-30-19-11-15(12-20(31-2)22(19)32-3)9-10-21(27)24-23-17-13-33(28,29)14-18(17)25-26(23)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,24,27)/b10-9-
InChIKeyHLGAHCVESXHWLD-KTKRTIGZSA-N
XLogP2.98
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3450139
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5012911
(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-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide
CID 4565707
(E)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 108753787
ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate
CID 108761416
(E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 122299297
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-phenylprop-2-enamide
CID 135359423
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (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) is (Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C\C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc(OC)c1OC.
What is the InChIKey of (Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is HLGAHCVESXHWLD-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-30-19-11-15(12-20(31-2)22(19)32-3)9-10-21(27)24-23-17-13-33(28,29)14-18(17)25-26(23)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,24,27)/b10-9-.
What are the key properties of (Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 469.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 40855664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).