(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide

C24H25N5O2S — CID 137278144

IUPAC(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)c2C)cc1
InChIInChI=1S/C24H25N5O2S/c1-15-5-7-18(8-6-15)13-29-17(3)19(16(2)27-29)9-10-22(30)28(4)14-21-25-20-11-12-32-23(20)24(31)26-21/h5-12H,13-14H2,1-4H3,(H,25,26,31)/b10-9+
InChIKeyFVYCXSOPRZGGBZ-MDZDMXLPSA-N
MW447.56 g/mol
LogP3.83
Rot. Bonds6

About (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 137278144) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID137278144
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)c2C)cc1
InChIInChI=1S/C24H25N5O2S/c1-15-5-7-18(8-6-15)13-29-17(3)19(16(2)27-29)9-10-22(30)28(4)14-21-25-20-11-12-32-23(20)24(31)26-21/h5-12H,13-14H2,1-4H3,(H,25,26,31)/b10-9+
InChIKeyFVYCXSOPRZGGBZ-MDZDMXLPSA-N
XLogP3.83
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide (CID 137278144) is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)c2C)cc1.
What is the InChIKey of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is FVYCXSOPRZGGBZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15-5-7-18(8-6-15)13-29-17(3)19(16(2)27-29)9-10-22(30)28(4)14-21-25-20-11-12-32-23(20)24(31)26-21/h5-12H,13-14H2,1-4H3,(H,25,26,31)/b10-9+.
What are the key properties of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 447.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 137278144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).