[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate

C20H25NO4S — CID 9204253

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCSCc1c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)oc2ccccc12
InChIInChI=1S/C20H25NO4S/c1-13-7-3-5-9-16(13)21-18(22)11-24-20(23)19-15(12-26-2)14-8-4-6-10-17(14)25-19/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3,(H,21,22)/t13-,16+/m1/s1
InChIKeyFNWKRDHUAXSTIW-CJNGLKHVSA-N
MW375.49 g/mol
LogP4.15
Rot. Bonds6

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 9204253) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID9204253
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCSCc1c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)oc2ccccc12
InChIInChI=1S/C20H25NO4S/c1-13-7-3-5-9-16(13)21-18(22)11-24-20(23)19-15(12-26-2)14-8-4-6-10-17(14)25-19/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3,(H,21,22)/t13-,16+/m1/s1
InChIKeyFNWKRDHUAXSTIW-CJNGLKHVSA-N
XLogP4.15
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551070
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7552933
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 18080929
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270217
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270218
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785508
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653287
2-dibenzofuran-2-yloxy-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7916392
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
CID 46459756
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551433

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 9204253) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate is CSCc1c(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)oc2ccccc12.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is FNWKRDHUAXSTIW-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-7-3-5-9-16(13)21-18(22)11-24-20(23)19-15(12-26-2)14-8-4-6-10-17(14)25-19/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3,(H,21,22)/t13-,16+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 9204253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).