3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide

C21H17NO2S — CID 5344255

IUPAC3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)c1
InChIInChI=1S/C21H17NO2S/c1-15-4-2-5-17(14-15)21(24)22-18-9-7-16(8-10-18)20(23)12-11-19-6-3-13-25-19/h2-14H,1H3,(H,22,24)/b12-11+
InChIKeyBXKUHFRCLWGLOE-VAWYXSNFSA-N
MW347.44 g/mol
LogP5.20
Rot. Bonds5

About 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide

3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide (PubChem CID 5344255) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide
PubChem CID5344255
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)c1
InChIInChI=1S/C21H17NO2S/c1-15-4-2-5-17(14-15)21(24)22-18-9-7-16(8-10-18)20(23)12-11-19-6-3-13-25-19/h2-14H,1H3,(H,22,24)/b12-11+
InChIKeyBXKUHFRCLWGLOE-VAWYXSNFSA-N
XLogP5.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
3-methyl-N-[4-[(1-thiophen-2-ylethylideneamino)carbamoyl]phenyl]benzamide
CID 3329054
N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
CID 10700336
3-[(4-methylbenzoyl)amino]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 46496179
N-(4-formamidophenyl)-3-methylbenzamide
CID 168653169
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
CID 87724838
CID 87724838
3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19057019
N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094640
N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100691754

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide (CID 5344255) is 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide?
The InChIKey is BXKUHFRCLWGLOE-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-15-4-2-5-17(14-15)21(24)22-18-9-7-16(8-10-18)20(23)12-11-19-6-3-13-25-19/h2-14H,1H3,(H,22,24)/b12-11+.
What are the key properties of 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide?
3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide has a molecular weight of 347.44 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide is sourced from PubChem (CID 5344255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).