2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide

C14H13N3O3S — CID 975599

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C14H13N3O3S/c1-17-5-4-15-14(17)21-8-12(18)16-10-2-3-11-9(6-10)7-20-13(11)19/h2-6H,7-8H2,1H3,(H,16,18)
InChIKeyDCAJGYFTQKWZBC-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.82
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide

2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide (PubChem CID 975599) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
PubChem CID975599
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C14H13N3O3S/c1-17-5-4-15-14(17)21-8-12(18)16-10-2-3-11-9(6-10)7-20-13(11)19/h2-6H,7-8H2,1H3,(H,16,18)
InChIKeyDCAJGYFTQKWZBC-UHFFFAOYSA-N
XLogP1.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[({[1-(2-phenylethyl)-1H-imidazol-2-yl]thio}acetyl)amino]benzoate
CID 1318941
ethyl 4-({[3-(1H-imidazol-1-yl)propyl]carbamothioyl}amino)benzoate
CID 2891425
ethyl 4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoate
CID 648695
Methyl 2-[2-(1-methylimidazol-2-ylthio)acetylamino]benzoate
CID 3000070
Ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4035286
Ethyl 4-[[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 4361060
Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate
CID 5055844
Methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 7151076
Ethyl 4-[2-({1-[(4-methoxyphenyl)methyl]-1H-imidazol-2-YL}sulfanyl)acetamido]benzoate
CID 16031976
methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate
CID 71712765
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)acetamide
CID 1267679
Ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 2999730

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide (CID 975599) is 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide is Cn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide?
The InChIKey is DCAJGYFTQKWZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-17-5-4-15-14(17)21-8-12(18)16-10-2-3-11-9(6-10)7-20-13(11)19/h2-6H,7-8H2,1H3,(H,16,18).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide?
2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide has a molecular weight of 303.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide is sourced from PubChem (CID 975599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).