ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H26N4O4S — CID 17234792

IUPACethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCc2nc(-c3cccnc3)no2)sc2c1CCC(C)C2
InChIInChI=1S/C23H26N4O4S/c1-3-30-23(29)20-16-10-9-14(2)12-17(16)32-22(20)25-18(28)7-4-8-19-26-21(27-31-19)15-6-5-11-24-13-15/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H,25,28)
InChIKeyIBOGLMGPKQBEHW-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.46
Rot. Bonds8

About ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17234792) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17234792
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Nameethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCc2nc(-c3cccnc3)no2)sc2c1CCC(C)C2
InChIInChI=1S/C23H26N4O4S/c1-3-30-23(29)20-16-10-9-14(2)12-17(16)32-22(20)25-18(28)7-4-8-19-26-21(27-31-19)15-6-5-11-24-13-15/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H,25,28)
InChIKeyIBOGLMGPKQBEHW-UHFFFAOYSA-N
XLogP4.46
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17234792) is ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCc2nc(-c3cccnc3)no2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IBOGLMGPKQBEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-3-30-23(29)20-16-10-9-14(2)12-17(16)32-22(20)25-18(28)7-4-8-19-26-21(27-31-19)15-6-5-11-24-13-15/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H,25,28).
What are the key properties of ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17234792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).