ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate

C20H21NO5S2 — CID 2141823

IUPACethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccs1
InChIInChI=1S/C20H21NO5S2/c1-3-26-20(23)19-16(18-5-4-10-27-18)11-14(12-17(19)22)13-6-8-15(9-7-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3/t16-,19+/m1/s1
InChIKeyUTIKDUCGNWIQFV-APWZRJJASA-N
MW419.52 g/mol
LogP3.44
Rot. Bonds6

About ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 2141823) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID2141823
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Nameethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccs1
InChIInChI=1S/C20H21NO5S2/c1-3-26-20(23)19-16(18-5-4-10-27-18)11-14(12-17(19)22)13-6-8-15(9-7-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3/t16-,19+/m1/s1
InChIKeyUTIKDUCGNWIQFV-APWZRJJASA-N
XLogP3.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

Ethyl 3'-nitro-3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 5079417
Ethyl 6-[4-(diethylamino)phenyl]-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3282432
Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate
CID 155932063
N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide
CID 3157410
Ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3157411
[1-[4-(Methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 47007875
Methyl 2-methyl-2-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoate
CID 72040536
6-[2-(4-Aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
CID 54219585
5-[2-(4-Aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
CID 57057604
ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate
CID 59764133
ethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]-2-trimethylsilylacetate
CID 69843163

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 2141823) is ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccs1.
What is the InChIKey of ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is UTIKDUCGNWIQFV-APWZRJJASA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-3-26-20(23)19-16(18-5-4-10-27-18)11-14(12-17(19)22)13-6-8-15(9-7-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 2141823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).