N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide

C18H21N3O3S — CID 4565707

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)C=Cc1ccccc1)CS(=O)(=O)C2
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)21-17(14-11-25(23,24)12-15(14)20-21)19-16(22)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,19,22)
InChIKeyUYFSNLHBCSAFDU-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.72
Rot. Bonds3

About N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide (PubChem CID 4565707) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide
PubChem CID4565707
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)C=Cc1ccccc1)CS(=O)(=O)C2
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)21-17(14-11-25(23,24)12-15(14)20-21)19-16(22)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,19,22)
InChIKeyUYFSNLHBCSAFDU-UHFFFAOYSA-N
XLogP2.72
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-fluorobenzamide
CID 3634271
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 40868925
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-ethoxyphenoxy)acetamide
CID 7484613
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
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 43341261
(E)-N-[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 51098826
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
3-phenyl-N-[5-(3-phenylprop-2-enoylamino)naphthalen-1-yl]prop-2-enamide
CID 3507012
(Z)-3-phenyl-N-[6-[[(Z)-3-phenylprop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 92904671

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide (CID 4565707) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide is CC(C)(C)n1nc2c(c1NC(=O)C=Cc1ccccc1)CS(=O)(=O)C2.
What is the InChIKey of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide?
The InChIKey is UYFSNLHBCSAFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-18(2,3)21-17(14-11-25(23,24)12-15(14)20-21)19-16(22)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,19,22).
What are the key properties of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide has a molecular weight of 359.45 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 4565707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).