N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide

C18H21N3O2S — CID 176557413

IUPACN-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)cc2)s1
InChIInChI=1S/C18H21N3O2S/c1-13-6-11-16(24-13)18(23)20-15-9-7-14(8-10-15)19-17(22)5-4-12-21(2)3/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23)/b5-4+
InChIKeySPWTVPVSEBZVOU-SNAWJCMRSA-N
MW343.45 g/mol
LogP3.37
Rot. Bonds6

About N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide

N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 176557413) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide
PubChem CID176557413
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)cc2)s1
InChIInChI=1S/C18H21N3O2S/c1-13-6-11-16(24-13)18(23)20-15-9-7-14(8-10-15)19-17(22)5-4-12-21(2)3/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23)/b5-4+
InChIKeySPWTVPVSEBZVOU-SNAWJCMRSA-N
XLogP3.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.37
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

4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
(E)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
N-(4-ethylphenyl)-5-methylthiophene-2-carboxamide
CID 42992010
N-(4-aminophenyl)-5-methylthiophene-2-carboxamide
CID 22612974
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
5-methyl-N-[4-(methylcarbamoylamino)phenyl]thiophene-2-carboxamide
CID 52555639
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
methyl N-methyl-N-[4-[(5-methylthiophene-2-carbonyl)amino]phenyl]carbamate
CID 71937597
5-methyl-N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 36865757
N-cyclohexyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 135141538
(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide
CID 172614120
N-(4-hydroxy-3-methylphenyl)-5-methylthiophene-2-carboxamide
CID 14989717

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide (CID 176557413) is N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)cc2)s1.
What is the InChIKey of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is SPWTVPVSEBZVOU-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-6-11-16(24-13)18(23)20-15-9-7-14(8-10-15)19-17(22)5-4-12-21(2)3/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23)/b5-4+.
What are the key properties of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide?
N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 176557413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).