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

C20H21NO5S2 — CID 1091969

IUPACethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccs1
InChIInChI=1S/C20H21NO5S2/c1-3-26-20(23)19-16(18-8-5-9-27-18)11-14(12-17(19)22)13-6-4-7-15(10-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3/t16-,19+/m0/s1
InChIKeyRBAKWXMOSMTFBE-QFBILLFUSA-N
MW419.52 g/mol
LogP3.44
Rot. Bonds6

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

ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 1091969) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID1091969
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Nameethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccs1
InChIInChI=1S/C20H21NO5S2/c1-3-26-20(23)19-16(18-8-5-9-27-18)11-14(12-17(19)22)13-6-4-7-15(10-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3/t16-,19+/m0/s1
InChIKeyRBAKWXMOSMTFBE-QFBILLFUSA-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 (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
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CID 3157410
Ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3157411
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CID 5222874
[1-[4-(Methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 47007875
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CID 53979008
6-[2-(4-Aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
CID 54219585
Ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate
CID 54433792
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 1091969) is ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccs1.
What is the InChIKey of ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is RBAKWXMOSMTFBE-QFBILLFUSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-3-26-20(23)19-16(18-8-5-9-27-18)11-14(12-17(19)22)13-6-4-7-15(10-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl (1R,6R)-4-[3-(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 (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1091969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).