(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

C17H14N2O5S — CID 18147513

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESCc1noc(COC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)n1
InChIInChI=1S/C17H14N2O5S/c1-10-18-16(24-19-10)9-23-17(20)15-5-4-14(25-15)11-2-3-12-13(8-11)22-7-6-21-12/h2-5,8H,6-7,9H2,1H3
InChIKeyUUKMTOGYLLQDTI-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.23
Rot. Bonds4

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (PubChem CID 18147513) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
PubChem CID18147513
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESCc1noc(COC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)n1
InChIInChI=1S/C17H14N2O5S/c1-10-18-16(24-19-10)9-23-17(20)15-5-4-14(25-15)11-2-3-12-13(8-11)22-7-6-21-12/h2-5,8H,6-7,9H2,1H3
InChIKeyUUKMTOGYLLQDTI-UHFFFAOYSA-N
XLogP3.23
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 31048387
(1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18202526
(1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18156040
(2-oxo-2-piperidin-1-ylethyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18085272
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18147272
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 55868006
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 24631222
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18273522
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 31772594
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
CID 35812191

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (CID 18147513) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is Cc1noc(COC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The InChIKey is UUKMTOGYLLQDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-10-18-16(24-19-10)9-23-17(20)15-5-4-14(25-15)11-2-3-12-13(8-11)22-7-6-21-12/h2-5,8H,6-7,9H2,1H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is sourced from PubChem (CID 18147513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).