methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate

C17H15N3O3S — CID 52944914

IUPACmethyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-17(22)16-14(6-9-24-16)19-15(21)10-12-2-4-13(5-3-12)20-8-7-18-11-20/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyNVJSHBLBHMSEFL-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.90
Rot. Bonds5

About methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 52944914) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate
PubChem CID52944914
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Namemethyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-17(22)16-14(6-9-24-16)19-15(21)10-12-2-4-13(5-3-12)20-8-7-18-11-20/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyNVJSHBLBHMSEFL-UHFFFAOYSA-N
XLogP2.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[2-(1-methylimidazol-2-ylthio)acetylamino]benzoate
CID 3000070
ethyl 5-methyl-2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 6469549
methyl 5-ethyl-2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 6470530
Methyl 3-[(1-benzylpyrrol-3-yl)carbamoylamino]-5-tert-butylthiophene-2-carboxylate
CID 44326448
5-[1-[4-[2-(Methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid
CID 56752530
Methyl 3-[3-(4-methylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-amido]thiophene-2-carboxylate
CID 22551234
ethyl 2-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2890943
Methyl 3-[2-({3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl}sulfanyl)acetamido]thiophene-2-carboxylate
CID 49673775
Methyl 3-{[({1-[(3-fluorophenyl)methyl]-1H-pyrrol-2-YL}methyl)carbamoyl]amino}thiophene-2-carboxylate
CID 20876919
methyl 3-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-5-[3-[5-[[(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienoyl]amino]-2-fluoro-4-methoxycarbonylphenyl]propyl]thiophene-2-carboxylate
CID 162752395
methyl 3-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
CID 11837316
3-[Ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 25024697

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate (CID 52944914) is methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cc1ccc(-n2ccnc2)cc1.
What is the InChIKey of methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is NVJSHBLBHMSEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-23-17(22)16-14(6-9-24-16)19-15(21)10-12-2-4-13(5-3-12)20-8-7-18-11-20/h2-9,11H,10H2,1H3,(H,19,21).
What are the key properties of methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-imidazol-1-ylphenyl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 52944914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).