5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid

C15H16N2O3S — CID 79211651

IUPAC5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nnc(C2Cc3ccccc3S2)o1
InChIInChI=1S/C15H16N2O3S/c18-14(19)8-4-3-7-13-16-17-15(20-13)12-9-10-5-1-2-6-11(10)21-12/h1-2,5-6,12H,3-4,7-9H2,(H,18,19)
InChIKeyHCSPQRGRDAFZRP-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.26
Rot. Bonds6

About 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid

5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid (PubChem CID 79211651) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
PubChem CID79211651
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nnc(C2Cc3ccccc3S2)o1
InChIInChI=1S/C15H16N2O3S/c18-14(19)8-4-3-7-13-16-17-15(20-13)12-9-10-5-1-2-6-11(10)21-12/h1-2,5-6,12H,3-4,7-9H2,(H,18,19)
InChIKeyHCSPQRGRDAFZRP-UHFFFAOYSA-N
XLogP3.26
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
CID 6472818
2-[[5-(2-Phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 28343480
2-[[5-(3-Phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 28693138
3-[4-[(5-Methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]phenyl]propanoic acid
CID 43323525
2-[(5-Methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 54919543
2-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 60794054
5-[5-(3-Thiophen-2-ylpropyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 60911299
3-[(5-Methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 63099828
2-[4-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid
CID 64927363
2-[4-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid
CID 64927364
2-[4-[(5-Methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid
CID 64928167
Methyl 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate
CID 72012964

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid (CID 79211651) is 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid is O=C(O)CCCCc1nnc(C2Cc3ccccc3S2)o1.
What is the InChIKey of 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The InChIKey is HCSPQRGRDAFZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-14(19)8-4-3-7-13-16-17-15(20-13)12-9-10-5-1-2-6-11(10)21-12/h1-2,5-6,12H,3-4,7-9H2,(H,18,19).
What are the key properties of 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid is sourced from PubChem (CID 79211651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).