[2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

C22H23Cl2NO4S — CID 5222734

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)sc2c1Cl
InChIInChI=1S/C22H23Cl2NO4S/c1-28-15-3-2-14-17(23)20(30-19(14)18(15)24)21(27)29-10-16(26)25-22-7-11-4-12(8-22)6-13(5-11)9-22/h2-3,11-13H,4-10H2,1H3,(H,25,26)
InChIKeyFMKYLXFPZRDAAP-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.46
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 5222734) has the molecular formula C22H23Cl2NO4S and a molecular weight of 468.40 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID5222734
Molecular FormulaC22H23Cl2NO4S
Molecular Weight468.40 g/mol
Exact Mass467.07
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)sc2c1Cl
InChIInChI=1S/C22H23Cl2NO4S/c1-28-15-3-2-14-17(23)20(30-19(14)18(15)24)21(27)29-10-16(26)25-22-7-11-4-12(8-22)6-13(5-11)9-22/h2-3,11-13H,4-10H2,1H3,(H,25,26)
InChIKeyFMKYLXFPZRDAAP-UHFFFAOYSA-N
XLogP5.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 2647431
[2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 2422069
(2-oxo-2-piperidin-1-ylethyl) 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3978047
[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414375
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 25338245
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
N-(1-adamantyl)-2-(2,6-dimethoxy-4-methylphenoxy)acetamide
CID 3901343

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 5222734) is [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)sc2c1Cl.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is FMKYLXFPZRDAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4S/c1-28-15-3-2-14-17(23)20(30-19(14)18(15)24)21(27)29-10-16(26)25-22-7-11-4-12(8-22)6-13(5-11)9-22/h2-3,11-13H,4-10H2,1H3,(H,25,26).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 468.40 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 5222734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).