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

C18H19N3O3S — CID 95238839

IUPAC[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1nnc([C@@H](C)OC(=O)c2c(-n3cccc3)sc3c2CCCC3)o1
InChIInChI=1S/C18H19N3O3S/c1-11(16-20-19-12(2)24-16)23-18(22)15-13-7-3-4-8-14(13)25-17(15)21-9-5-6-10-21/h5-6,9-11H,3-4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyFXJGERFMLNTACG-LLVKDONJSA-N
MW357.44 g/mol
LogP4.03
Rot. Bonds4

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

[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 95238839) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID95238839
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1nnc([C@@H](C)OC(=O)c2c(-n3cccc3)sc3c2CCCC3)o1
InChIInChI=1S/C18H19N3O3S/c1-11(16-20-19-12(2)24-16)23-18(22)15-13-7-3-4-8-14(13)25-17(15)21-9-5-6-10-21/h5-6,9-11H,3-4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyFXJGERFMLNTACG-LLVKDONJSA-N
XLogP4.03
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 36675721
(3-methyl-1,2-oxazol-5-yl)-[4-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]methanone
CID 55753726
N-[3-(2-methoxyethoxy)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52524860
methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 30118416
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 166191114
(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 51252260
N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26720387
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 111695004
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 5-fluoropyridine-3-carboxylate
CID 155949460
[3-(dimethylamino)piperidin-1-yl]-(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methanone
CID 126767299
ethyl 6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118462286
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154742104

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 95238839) is [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1nnc([C@@H](C)OC(=O)c2c(-n3cccc3)sc3c2CCCC3)o1.
What is the InChIKey of [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FXJGERFMLNTACG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11(16-20-19-12(2)24-16)23-18(22)15-13-7-3-4-8-14(13)25-17(15)21-9-5-6-10-21/h5-6,9-11H,3-4,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 95238839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).