(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide

C26H23ClN4O2S — CID 19085297

IUPAC(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)/C=C/c2ccccc2)s1
InChIInChI=1S/C26H23ClN4O2S/c1-3-19-15-21(25(33)20-11-7-8-12-22(20)27)26(34-19)31-17(2)29-30-23(31)16-28-24(32)14-13-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3,(H,28,32)/b14-13+
InChIKeyZZOGMJWBLRRYBL-BUHFOSPRSA-N
MW491.02 g/mol
LogP5.41
Rot. Bonds8

About (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide

(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 19085297) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
PubChem CID19085297
Molecular FormulaC26H23ClN4O2S
Molecular Weight491.02 g/mol
Exact Mass490.12
IUPAC Name(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)/C=C/c2ccccc2)s1
InChIInChI=1S/C26H23ClN4O2S/c1-3-19-15-21(25(33)20-11-7-8-12-22(20)27)26(34-19)31-17(2)29-30-23(31)16-28-24(32)14-13-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3,(H,28,32)/b14-13+
InChIKeyZZOGMJWBLRRYBL-BUHFOSPRSA-N
XLogP5.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 19085277
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(2-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752705
3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
CID 19085349
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(3,4-dichlorobenzoyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752702
N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-1-[2-(dimethylamino)ethyl]indole-2-carboxamide;hydrochloride
CID 19085111
1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
CID 19085342
4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid
CID 19085378
1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085171
1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 19085247
1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085244
2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid
CID 19085319
1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 19085369

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide (CID 19085297) is (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide is CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)/C=C/c2ccccc2)s1.
What is the InChIKey of (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is ZZOGMJWBLRRYBL-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c1-3-19-15-21(25(33)20-11-7-8-12-22(20)27)26(34-19)31-17(2)29-30-23(31)16-28-24(32)14-13-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3,(H,28,32)/b14-13+.
What are the key properties of (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide?
(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 491.02 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 19085297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).