dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate

C18H19N3O5S — CID 51308558

IUPACdimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nccn2C2CC2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19N3O5S/c1-25-16(23)11-7-12(17(24)26-2)9-13(8-11)20-15(22)10-27-18-19-5-6-21(18)14-3-4-14/h5-9,14H,3-4,10H2,1-2H3,(H,20,22)
InChIKeyZKXLDBRJDXMQSW-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.52
Rot. Bonds7

About dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 51308558) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID51308558
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namedimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nccn2C2CC2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19N3O5S/c1-25-16(23)11-7-12(17(24)26-2)9-13(8-11)20-15(22)10-27-18-19-5-6-21(18)14-3-4-14/h5-9,14H,3-4,10H2,1-2H3,(H,20,22)
InChIKeyZKXLDBRJDXMQSW-UHFFFAOYSA-N
XLogP2.52
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 46688550
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 17449965
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 17435516
N-(4-bromophenyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 47137410
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 16587926
2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 22585440
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 43038478
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 17464984
N-(3-chlorophenyl)-2-(1-cyclohexylimidazol-2-yl)sulfanylacetamide
CID 22585466
N-(2-bromophenyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 17440485
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 17438297
2-(1-cyclopentylimidazol-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 22585430

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate (CID 51308558) is dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nccn2C2CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ZKXLDBRJDXMQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-25-16(23)11-7-12(17(24)26-2)9-13(8-11)20-15(22)10-27-18-19-5-6-21(18)14-3-4-14/h5-9,14H,3-4,10H2,1-2H3,(H,20,22).
What are the key properties of dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 51308558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).