[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

C23H20N2O4S2 — CID 31722241

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C23H20N2O4S2/c1-25(13-17-8-6-12-30-17)21(26)14-28-22(27)18-9-3-2-7-16(18)15-31-23-24-19-10-4-5-11-20(19)29-23/h2-12H,13-15H2,1H3
InChIKeyZQXNYMYIABEVIL-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.00
Rot. Bonds8

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (PubChem CID 31722241) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
PubChem CID31722241
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C23H20N2O4S2/c1-25(13-17-8-6-12-30-17)21(26)14-28-22(27)18-9-3-2-7-16(18)15-31-23-24-19-10-4-5-11-20(19)29-23/h2-12H,13-15H2,1H3
InChIKeyZQXNYMYIABEVIL-UHFFFAOYSA-N
XLogP5.00
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate with MolForge

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805139
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 41122351
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805138
(5-chlorothiadiazol-4-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 55422625
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2476891
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551740
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (CID 31722241) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is CN(Cc1cccs1)C(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is ZQXNYMYIABEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-25(13-17-8-6-12-30-17)21(26)14-28-22(27)18-9-3-2-7-16(18)15-31-23-24-19-10-4-5-11-20(19)29-23/h2-12H,13-15H2,1H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 452.56 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 31722241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).