[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C17H16N2O4S — CID 71898605

IUPAC[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(OCc1nc(-c2ccco2)no1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H16N2O4S/c20-17(14-9-11-5-2-1-3-7-13(11)24-14)22-10-15-18-16(19-23-15)12-6-4-8-21-12/h4,6,8-9H,1-3,5,7,10H2
InChIKeyBGCVAYNMICWQLI-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.02
Rot. Bonds4

About [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 71898605) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID71898605
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(OCc1nc(-c2ccco2)no1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H16N2O4S/c20-17(14-9-11-5-2-1-3-7-13(11)24-14)22-10-15-18-16(19-23-15)12-6-4-8-21-12/h4,6,8-9H,1-3,5,7,10H2
InChIKeyBGCVAYNMICWQLI-UHFFFAOYSA-N
XLogP4.02
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623587
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352161
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792093
(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55535082
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 71898209
(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351974
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539435
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4796763
N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 46578398
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761958
N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 71902779

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 71898605) is [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is O=C(OCc1nc(-c2ccco2)no1)c1cc2c(s1)CCCCC2.
What is the InChIKey of [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is BGCVAYNMICWQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-17(14-9-11-5-2-1-3-7-13(11)24-14)22-10-15-18-16(19-23-15)12-6-4-8-21-12/h4,6,8-9H,1-3,5,7,10H2.
What are the key properties of [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 71898605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).