ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C20H24N2O5S2 — CID 11690668

IUPACethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCC(C)(C)C2
InChIInChI=1S/C20H24N2O5S2/c1-4-27-18(23)16-14-10-11-20(2,3)12-15(14)28-17(16)21-19(24)22-29(25,26)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H2,21,22,24)
InChIKeyRJPWFZALKDEYAR-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.95
Rot. Bonds5

About ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 11690668) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID11690668
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Nameethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCC(C)(C)C2
InChIInChI=1S/C20H24N2O5S2/c1-4-27-18(23)16-14-10-11-20(2,3)12-15(14)28-17(16)21-19(24)22-29(25,26)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H2,21,22,24)
InChIKeyRJPWFZALKDEYAR-UHFFFAOYSA-N
XLogP3.95
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 11690668) is ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCC(C)(C)C2.
What is the InChIKey of ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is RJPWFZALKDEYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-4-27-18(23)16-14-10-11-20(2,3)12-15(14)28-17(16)21-19(24)22-29(25,26)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H2,21,22,24).
What are the key properties of ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 11690668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).