methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H26N2O7S2 — CID 2497120

IUPACmethyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CCC2
InChIInChI=1S/C22H26N2O7S2/c1-13(2)19(24-33(28,29)14-8-5-4-6-9-14)22(27)31-12-17(25)23-20-18(21(26)30-3)15-10-7-11-16(15)32-20/h4-6,8-9,13,19,24H,7,10-12H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyFAZKZBYJDUXUCA-LJQANCHMSA-N
MW494.59 g/mol
LogP2.51
Rot. Bonds9

About methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2497120) has the molecular formula C22H26N2O7S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2497120
Molecular FormulaC22H26N2O7S2
Molecular Weight494.59 g/mol
Exact Mass494.12
IUPAC Namemethyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CCC2
InChIInChI=1S/C22H26N2O7S2/c1-13(2)19(24-33(28,29)14-8-5-4-6-9-14)22(27)31-12-17(25)23-20-18(21(26)30-3)15-10-7-11-16(15)32-20/h4-6,8-9,13,19,24H,7,10-12H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyFAZKZBYJDUXUCA-LJQANCHMSA-N
XLogP2.51
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98364042
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-propan-2-yloxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 115609864
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
methyl 2-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55326662
methyl 2-[[2-[2-[[(E)-2-phenylethenyl]sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2413630
methyl 2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40632513
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2497120) is methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is FAZKZBYJDUXUCA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O7S2/c1-13(2)19(24-33(28,29)14-8-5-4-6-9-14)22(27)31-12-17(25)23-20-18(21(26)30-3)15-10-7-11-16(15)32-20/h4-6,8-9,13,19,24H,7,10-12H2,1-3H3,(H,23,25)/t19-/m1/s1.
What are the key properties of methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2497120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).