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

C20H21NO5S2 — CID 3901312

IUPACethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
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
InChIKeyUTIKDUCGNWIQFV-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.44
Rot. Bonds6

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

ethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 3901312) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID3901312
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Nameethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
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
InChIKeyUTIKDUCGNWIQFV-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 3901312) is ethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1.
What is the InChIKey of ethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is UTIKDUCGNWIQFV-UHFFFAOYSA-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.
What are the key properties of ethyl 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl 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 4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3901312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).