(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate

C13H8Cl2N2O3S — CID 8761668

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCc1nnc(COC(=O)c2sc3cc(Cl)ccc3c2Cl)o1
InChIInChI=1S/C13H8Cl2N2O3S/c1-6-16-17-10(20-6)5-19-13(18)12-11(15)8-3-2-7(14)4-9(8)21-12/h2-4H,5H2,1H3
InChIKeyFFMXSOHYRVKNPI-UHFFFAOYSA-N
MW343.19 g/mol
LogP4.26
Rot. Bonds3

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 8761668) has the molecular formula C13H8Cl2N2O3S and a molecular weight of 343.19 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID8761668
Molecular FormulaC13H8Cl2N2O3S
Molecular Weight343.19 g/mol
Exact Mass341.96
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCc1nnc(COC(=O)c2sc3cc(Cl)ccc3c2Cl)o1
InChIInChI=1S/C13H8Cl2N2O3S/c1-6-16-17-10(20-6)5-19-13(18)12-11(15)8-3-2-7(14)4-9(8)21-12/h2-4H,5H2,1H3
InChIKeyFFMXSOHYRVKNPI-UHFFFAOYSA-N
XLogP4.26
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 18130498
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 9340866
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2454859
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3294371
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23938359
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568600
(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3515601
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-bromothiophene-2-carboxylate
CID 18085468

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 8761668) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate is Cc1nnc(COC(=O)c2sc3cc(Cl)ccc3c2Cl)o1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is FFMXSOHYRVKNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O3S/c1-6-16-17-10(20-6)5-19-13(18)12-11(15)8-3-2-7(14)4-9(8)21-12/h2-4H,5H2,1H3.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 343.19 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8761668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).