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

C22H24N4O4S — CID 50745264

IUPACethyl 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)sc2c1CCCC2
InChIInChI=1S/C22H24N4O4S/c1-2-29-22(28)19-15-8-3-4-9-16(15)31-21(19)24-17(27)10-5-11-18-25-20(26-30-18)14-7-6-12-23-13-14/h6-7,12-13H,2-5,8-11H2,1H3,(H,24,27)
InChIKeyUMMPJQGAGWFPNW-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.21
Rot. Bonds8

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

ethyl 2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 50745264) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is ethyl 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 2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID50745264
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Nameethyl 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)sc2c1CCCC2
InChIInChI=1S/C22H24N4O4S/c1-2-29-22(28)19-15-8-3-4-9-16(15)31-21(19)24-17(27)10-5-11-18-25-20(26-30-18)14-7-6-12-23-13-14/h6-7,12-13H,2-5,8-11H2,1H3,(H,24,27)
InChIKeyUMMPJQGAGWFPNW-UHFFFAOYSA-N
XLogP4.21
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 50745264) is ethyl 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 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 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)sc2c1CCCC2.
What is the InChIKey of ethyl 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 UMMPJQGAGWFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-2-29-22(28)19-15-8-3-4-9-16(15)31-21(19)24-17(27)10-5-11-18-25-20(26-30-18)14-7-6-12-23-13-14/h6-7,12-13H,2-5,8-11H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 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 440.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 50745264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).