methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H22N2O7S2 — CID 2413630

IUPACmethyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)sc2c1CCC2
InChIInChI=1S/C21H22N2O7S2/c1-29-21(26)19-15-8-5-9-16(15)31-20(19)23-17(24)13-30-18(25)12-22-32(27,28)11-10-14-6-3-2-4-7-14/h2-4,6-7,10-11,22H,5,8-9,12-13H2,1H3,(H,23,24)/b11-10+
InChIKeyMCJDXCUYCYOMFN-ZHACJKMWSA-N
MW478.55 g/mol
LogP2.10
Rot. Bonds9

About methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2413630) has the molecular formula C21H22N2O7S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2413630
Molecular FormulaC21H22N2O7S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC Namemethyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)sc2c1CCC2
InChIInChI=1S/C21H22N2O7S2/c1-29-21(26)19-15-8-5-9-16(15)31-20(19)23-17(24)13-30-18(25)12-22-32(27,28)11-10-14-6-3-2-4-7-14/h2-4,6-7,10-11,22H,5,8-9,12-13H2,1H3,(H,23,24)/b11-10+
InChIKeyMCJDXCUYCYOMFN-ZHACJKMWSA-N
XLogP2.10
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-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

methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
methyl 2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40632513
[2-(2-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826957
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
propan-2-yl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16540879
methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2497120
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
methyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2417603
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533547

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2413630) is methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MCJDXCUYCYOMFN-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22N2O7S2/c1-29-21(26)19-15-8-5-9-16(15)31-20(19)23-17(24)13-30-18(25)12-22-32(27,28)11-10-14-6-3-2-4-7-14/h2-4,6-7,10-11,22H,5,8-9,12-13H2,1H3,(H,23,24)/b11-10+.
What are the key properties of methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2413630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).