2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide

C18H20N2O3S — CID 84561154

IUPAC2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide
SMILESCOc1cc(C)c(/C=C/C(=O)Nc2sc(C)cc2C(N)=O)c(C)c1
InChIInChI=1S/C18H20N2O3S/c1-10-7-13(23-4)8-11(2)14(10)5-6-16(21)20-18-15(17(19)22)9-12(3)24-18/h5-9H,1-4H3,(H2,19,22)(H,20,21)/b6-5+
InChIKeyJSSXFECUSCPIQN-AATRIKPKSA-N
MW344.44 g/mol
LogP3.43
Rot. Bonds5

About 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide

2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide (PubChem CID 84561154) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide
PubChem CID84561154
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide
SMILESCOc1cc(C)c(/C=C/C(=O)Nc2sc(C)cc2C(N)=O)c(C)c1
InChIInChI=1S/C18H20N2O3S/c1-10-7-13(23-4)8-11(2)14(10)5-6-16(21)20-18-15(17(19)22)9-12(3)24-18/h5-9H,1-4H3,(H2,19,22)(H,20,21)/b6-5+
InChIKeyJSSXFECUSCPIQN-AATRIKPKSA-N
XLogP3.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 84561146
methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 27397472
(E)-N-(2,4-dimethoxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552012
(E)-N-(4-bromo-2-methylphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552238
(E)-N-(4-anilinophenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552036
(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 84552797
(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-propylprop-2-enamide
CID 84557751
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84551986
5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid
CID 84552067
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7454892
propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate
CID 84551920
(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 84558392

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide (CID 84561154) is 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide is COc1cc(C)c(/C=C/C(=O)Nc2sc(C)cc2C(N)=O)c(C)c1.
What is the InChIKey of 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide?
The InChIKey is JSSXFECUSCPIQN-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-10-7-13(23-4)8-11(2)14(10)5-6-16(21)20-18-15(17(19)22)9-12(3)24-18/h5-9H,1-4H3,(H2,19,22)(H,20,21)/b6-5+.
What are the key properties of 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide?
2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 84561154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).