N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide

C22H20N2O4S — CID 31520599

IUPACN-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-27-18-10-8-15(13-19(18)28-2)9-11-21(25)23-16-5-3-6-17(14-16)24-22(26)20-7-4-12-29-20/h3-14H,1-2H3,(H,23,25)(H,24,26)/b11-9+
InChIKeyAGWSIWNRZFXNBL-PKNBQFBNSA-N
MW408.48 g/mol
LogP4.67
Rot. Bonds7

About N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide

N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 31520599) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID31520599
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-27-18-10-8-15(13-19(18)28-2)9-11-21(25)23-16-5-3-6-17(14-16)24-22(26)20-7-4-12-29-20/h3-14H,1-2H3,(H,23,25)(H,24,26)/b11-9+
InChIKeyAGWSIWNRZFXNBL-PKNBQFBNSA-N
XLogP4.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.67
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

N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520708
N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063035
N-[3-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]thiophene-2-carboxamide
CID 1315625
(E)-3-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 88960787
(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 30779152
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-(3-methylphenyl)benzamide
CID 76859483
N-[3-[[(E)-3-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 38973808
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32981995
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide (CID 31520599) is N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide is COc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1OC.
What is the InChIKey of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is AGWSIWNRZFXNBL-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-18-10-8-15(13-19(18)28-2)9-11-21(25)23-16-5-3-6-17(14-16)24-22(26)20-7-4-12-29-20/h3-14H,1-2H3,(H,23,25)(H,24,26)/b11-9+.
What are the key properties of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 31520599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).