N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide

C20H20N4O2S — CID 31516122

IUPACN-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H20N4O2S/c1-13-17(14(2)24(3)23-13)9-10-19(25)21-15-6-4-7-16(12-15)22-20(26)18-8-5-11-27-18/h4-12H,1-3H3,(H,21,25)(H,22,26)/b10-9+
InChIKeyJPMZAYBPPXWFNU-MDZDMXLPSA-N
MW380.47 g/mol
LogP4.00
Rot. Bonds5

About N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide

N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 31516122) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID31516122
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H20N4O2S/c1-13-17(14(2)24(3)23-13)9-10-19(25)21-15-6-4-7-16(12-15)22-20(26)18-8-5-11-27-18/h4-12H,1-3H3,(H,21,25)(H,22,26)/b10-9+
InChIKeyJPMZAYBPPXWFNU-MDZDMXLPSA-N
XLogP4.00
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75402487
(E)-N-[3-(hydroxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 60629885
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520708
N-[3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31521049
N-[3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 31518712
(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 51112475
N-[3-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]thiophene-2-carboxamide
CID 1315625
(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75364868
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520599
N-(2-fluoro-5-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 71904696
(E)-N-(4-propan-2-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26288862
(E)-N-(4-ethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26697174

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide (CID 31516122) is N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide is Cc1nn(C)c(C)c1/C=C/C(=O)Nc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is JPMZAYBPPXWFNU-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-17(14(2)24(3)23-13)9-10-19(25)21-15-6-4-7-16(12-15)22-20(26)18-8-5-11-27-18/h4-12H,1-3H3,(H,21,25)(H,22,26)/b10-9+.
What are the key properties of N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 31516122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).