2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide

C22H19N3O3S — CID 3391223

IUPAC2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C22H19N3O3S/c1-15-5-2-3-7-19(15)22(28)23-17-10-8-16(9-11-17)21(27)25-24-20(26)13-12-18-6-4-14-29-18/h2-14H,1H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyTXROHBQQPYVLFY-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.78
Rot. Bonds5

About 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide

2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide (PubChem CID 3391223) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide
PubChem CID3391223
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C22H19N3O3S/c1-15-5-2-3-7-19(15)22(28)23-17-10-8-16(9-11-17)21(27)25-24-20(26)13-12-18-6-4-14-29-18/h2-14H,1H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyTXROHBQQPYVLFY-UHFFFAOYSA-N
XLogP3.78
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421
4-chloro-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 922928
4-ethyl-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 8879645
N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1416489
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
N-[4-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 1145926
N-(3,4-dimethylphenyl)-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4944611
N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 6234957
(E)-N-(2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2146472
(E)-N-(4-hydroxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 28739526
2-methyl-N'-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]benzohydrazide
CID 9220828
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 21369177

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide (CID 3391223) is 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C=Cc2cccs2)cc1.
What is the InChIKey of 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide?
The InChIKey is TXROHBQQPYVLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-5-2-3-7-19(15)22(28)23-17-10-8-16(9-11-17)21(27)25-24-20(26)13-12-18-6-4-14-29-18/h2-14H,1H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide?
2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide has a molecular weight of 405.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 3391223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).