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

C20H25N3O5S2 — CID 15955361

IUPACethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2cc(C)ccn2)sc2c1CCC(C)(C)C2
InChIInChI=1S/C20H25N3O5S2/c1-5-28-18(24)16-13-6-8-20(3,4)11-14(13)29-17(16)22-19(25)23-30(26,27)15-10-12(2)7-9-21-15/h7,9-10H,5-6,8,11H2,1-4H3,(H2,22,23,25)
InChIKeyFFTYQXRJIABZFP-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.65
Rot. Bonds5

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

ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 15955361) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID15955361
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Nameethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2cc(C)ccn2)sc2c1CCC(C)(C)C2
InChIInChI=1S/C20H25N3O5S2/c1-5-28-18(24)16-13-6-8-20(3,4)11-14(13)29-17(16)22-19(25)23-30(26,27)15-10-12(2)7-9-21-15/h7,9-10H,5-6,8,11H2,1-4H3,(H2,22,23,25)
InChIKeyFFTYQXRJIABZFP-UHFFFAOYSA-N
XLogP3.65
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 15955361) is ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2cc(C)ccn2)sc2c1CCC(C)(C)C2.
What is the InChIKey of ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is FFTYQXRJIABZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-5-28-18(24)16-13-6-8-20(3,4)11-14(13)29-17(16)22-19(25)23-30(26,27)15-10-12(2)7-9-21-15/h7,9-10H,5-6,8,11H2,1-4H3,(H2,22,23,25).
What are the key properties of ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridinyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 15955361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).