2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C18H23N3O2S2 — CID 17424837

IUPAC2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC1CCc2sc(-c3nnc(SC(C)C(=O)N4CCCC4)o3)cc2C1
InChIInChI=1S/C18H23N3O2S2/c1-11-5-6-14-13(9-11)10-15(25-14)16-19-20-18(23-16)24-12(2)17(22)21-7-3-4-8-21/h10-12H,3-9H2,1-2H3
InChIKeyBSYFAMJEUZPYNV-UHFFFAOYSA-N
MW377.54 g/mol
LogP4.03
Rot. Bonds4

About 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 17424837) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID17424837
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC1CCc2sc(-c3nnc(SC(C)C(=O)N4CCCC4)o3)cc2C1
InChIInChI=1S/C18H23N3O2S2/c1-11-5-6-14-13(9-11)10-15(25-14)16-19-20-18(23-16)24-12(2)17(22)21-7-3-4-8-21/h10-12H,3-9H2,1-2H3
InChIKeyBSYFAMJEUZPYNV-UHFFFAOYSA-N
XLogP4.03
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 17424837) is 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is CC1CCc2sc(-c3nnc(SC(C)C(=O)N4CCCC4)o3)cc2C1.
What is the InChIKey of 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BSYFAMJEUZPYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-11-5-6-14-13(9-11)10-15(25-14)16-19-20-18(23-16)24-12(2)17(22)21-7-3-4-8-21/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 377.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 17424837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).