[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone

C16H19N3O3S — CID 129325718

IUPAC[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone
SMILESCc1noc([C@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCc3sccc32)n1
InChIInChI=1S/C16H19N3O3S/c1-9-17-15(22-18-9)13-7-10(20)8-19(13)16(21)12-3-2-4-14-11(12)5-6-23-14/h5-6,10,12-13,20H,2-4,7-8H2,1H3/t10-,12-,13-/m1/s1
InChIKeyBWBOHFLIOVOVHZ-RAIGVLPGSA-N
MW333.41 g/mol
LogP2.19
Rot. Bonds2

About [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone

[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone (PubChem CID 129325718) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone.

Molecular Properties

Compound Name[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone
PubChem CID129325718
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone
SMILESCc1noc([C@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCc3sccc32)n1
InChIInChI=1S/C16H19N3O3S/c1-9-17-15(22-18-9)13-7-10(20)8-19(13)16(21)12-3-2-4-14-11(12)5-6-23-14/h5-6,10,12-13,20H,2-4,7-8H2,1H3/t10-,12-,13-/m1/s1
InChIKeyBWBOHFLIOVOVHZ-RAIGVLPGSA-N
XLogP2.19
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone?
The IUPAC name of [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone (CID 129325718) is [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone.
What is the SMILES notation for [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone?
The canonical SMILES for [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone is Cc1noc([C@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCc3sccc32)n1.
What is the InChIKey of [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone?
The InChIKey is BWBOHFLIOVOVHZ-RAIGVLPGSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9-17-15(22-18-9)13-7-10(20)8-19(13)16(21)12-3-2-4-14-11(12)5-6-23-14/h5-6,10,12-13,20H,2-4,7-8H2,1H3/t10-,12-,13-/m1/s1.
What are the key properties of [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone?
[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone has a molecular weight of 333.41 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone is sourced from PubChem (CID 129325718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).