2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole

C17H15N3O3S2 — CID 9337216

IUPAC2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
SMILESC[C@@H]1CCc2sc(-c3nnc(Sc4ccccc4[N+](=O)[O-])o3)cc2C1
InChIInChI=1S/C17H15N3O3S2/c1-10-6-7-13-11(8-10)9-15(24-13)16-18-19-17(23-16)25-14-5-3-2-4-12(14)20(21)22/h2-5,9-10H,6-8H2,1H3/t10-/m1/s1
InChIKeySGFUEXDSOJZECJ-SNVBAGLBSA-N
MW373.46 g/mol
LogP4.98
Rot. Bonds4

About 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole

2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole (PubChem CID 9337216) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
PubChem CID9337216
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
SMILESC[C@@H]1CCc2sc(-c3nnc(Sc4ccccc4[N+](=O)[O-])o3)cc2C1
InChIInChI=1S/C17H15N3O3S2/c1-10-6-7-13-11(8-10)9-15(24-13)16-18-19-17(23-16)25-14-5-3-2-4-12(14)20(21)22/h2-5,9-10H,6-8H2,1H3/t10-/m1/s1
InChIKeySGFUEXDSOJZECJ-SNVBAGLBSA-N
XLogP4.98
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole (CID 9337216) is 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole is C[C@@H]1CCc2sc(-c3nnc(Sc4ccccc4[N+](=O)[O-])o3)cc2C1.
What is the InChIKey of 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The InChIKey is SGFUEXDSOJZECJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-10-6-7-13-11(8-10)9-15(24-13)16-18-19-17(23-16)25-14-5-3-2-4-12(14)20(21)22/h2-5,9-10H,6-8H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole has a molecular weight of 373.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 9337216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).