ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate

C20H23NO6S2 — CID 155815697

IUPACethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC1(C2)OCCO1
InChIInChI=1S/C20H23NO6S2/c1-3-25-19(22)17-15-8-9-20(26-10-11-27-20)12-16(15)28-18(17)21-29(23,24)14-6-4-13(2)5-7-14/h4-7,21H,3,8-12H2,1-2H3
InChIKeySYUGIGPBKWYENP-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate

ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate (PubChem CID 155815697) has the molecular formula C20H23NO6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
PubChem CID155815697
Molecular FormulaC20H23NO6S2
Molecular Weight437.54 g/mol
Exact Mass437.10
IUPAC Nameethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC1(C2)OCCO1
InChIInChI=1S/C20H23NO6S2/c1-3-25-19(22)17-15-8-9-20(26-10-11-27-20)12-16(15)28-18(17)21-29(23,24)14-6-4-13(2)5-7-14/h4-7,21H,3,8-12H2,1-2H3
InChIKeySYUGIGPBKWYENP-UHFFFAOYSA-N
XLogP3.27
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate
CID 18689835
ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 66486008
methyl 4-ethyl-5-methyl-2-[(4-methylphenyl)sulfonylamino]thiophene-3-carboxylate
CID 71654905
ethyl 2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylthiophene-3-carboxylate
CID 1247869
ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25043879
ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 2053737
ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19680057
6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?
The IUPAC name of ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate (CID 155815697) is ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?
The canonical SMILES for ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC1(C2)OCCO1.
What is the InChIKey of ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?
The InChIKey is SYUGIGPBKWYENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S2/c1-3-25-19(22)17-15-8-9-20(26-10-11-27-20)12-16(15)28-18(17)21-29(23,24)14-6-4-13(2)5-7-14/h4-7,21H,3,8-12H2,1-2H3.
What are the key properties of ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?
ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate is sourced from PubChem (CID 155815697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).