ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C18H24N4O5S2 — CID 15955364

IUPACethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)n2ccnc2C)sc2c1CCC(C)(C)C2
InChIInChI=1S/C18H24N4O5S2/c1-5-27-16(23)14-12-6-7-18(3,4)10-13(12)28-15(14)20-17(24)21-29(25,26)22-9-8-19-11(22)2/h8-9H,5-7,10H2,1-4H3,(H2,20,21,24)
InChIKeySDSGZAIAOYKQTI-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.86
Rot. Bonds5

About ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 15955364) has the molecular formula C18H24N4O5S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID15955364
Molecular FormulaC18H24N4O5S2
Molecular Weight440.55 g/mol
Exact Mass440.12
IUPAC Nameethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)n2ccnc2C)sc2c1CCC(C)(C)C2
InChIInChI=1S/C18H24N4O5S2/c1-5-27-16(23)14-12-6-7-18(3,4)10-13(12)28-15(14)20-17(24)21-29(25,26)22-9-8-19-11(22)2/h8-9H,5-7,10H2,1-4H3,(H2,20,21,24)
InChIKeySDSGZAIAOYKQTI-UHFFFAOYSA-N
XLogP2.86
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 15955364) is ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NS(=O)(=O)n2ccnc2C)sc2c1CCC(C)(C)C2.
What is the InChIKey of ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is SDSGZAIAOYKQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S2/c1-5-27-16(23)14-12-6-7-18(3,4)10-13(12)28-15(14)20-17(24)21-29(25,26)22-9-8-19-11(22)2/h8-9H,5-7,10H2,1-4H3,(H2,20,21,24).
What are the key properties of ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-2-[(2-methylimidazol-1-yl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 15955364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).