[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C20H13Cl2N3O4S — CID 31419420

IUPAC[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H13Cl2N3O4S/c21-13-7-3-1-5-11(13)20-24-15(25-29-20)10-28-16(26)9-23-19(27)18-17(22)12-6-2-4-8-14(12)30-18/h1-8H,9-10H2,(H,23,27)
InChIKeyKRCTXLJMMQRLIH-UHFFFAOYSA-N
MW462.31 g/mol
LogP4.73
Rot. Bonds6

About [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 31419420) has the molecular formula C20H13Cl2N3O4S and a molecular weight of 462.31 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID31419420
Molecular FormulaC20H13Cl2N3O4S
Molecular Weight462.31 g/mol
Exact Mass461.00
IUPAC Name[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H13Cl2N3O4S/c21-13-7-3-1-5-11(13)20-24-15(25-29-20)10-28-16(26)9-23-19(27)18-17(22)12-6-2-4-8-14(12)30-18/h1-8H,9-10H2,(H,23,27)
InChIKeyKRCTXLJMMQRLIH-UHFFFAOYSA-N
XLogP4.73
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42000511
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55884820
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 46511120
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 31530881
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(4-methoxyphenoxy)propanoate
CID 55545324
(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16571062
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7604966

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 31419420) is [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1noc(-c2ccccc2Cl)n1.
What is the InChIKey of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is KRCTXLJMMQRLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O4S/c21-13-7-3-1-5-11(13)20-24-15(25-29-20)10-28-16(26)9-23-19(27)18-17(22)12-6-2-4-8-14(12)30-18/h1-8H,9-10H2,(H,23,27).
What are the key properties of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 462.31 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 31419420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).