[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate

C20H17Cl2NO4S — CID 35289032

IUPAC[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate
SMILESCOc1ccc2cc(CN(C)C(=O)COC(=O)c3cc(Cl)sc3Cl)ccc2c1
InChIInChI=1S/C20H17Cl2NO4S/c1-23(18(24)11-27-20(25)16-9-17(21)28-19(16)22)10-12-3-4-14-8-15(26-2)6-5-13(14)7-12/h3-9H,10-11H2,1-2H3
InChIKeyYMIYQPDKXHGZCJ-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.03
Rot. Bonds6

About [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate

[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate (PubChem CID 35289032) has the molecular formula C20H17Cl2NO4S and a molecular weight of 438.33 g/mol. Its IUPAC name is [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate
PubChem CID35289032
Molecular FormulaC20H17Cl2NO4S
Molecular Weight438.33 g/mol
Exact Mass437.03
IUPAC Name[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate
SMILESCOc1ccc2cc(CN(C)C(=O)COC(=O)c3cc(Cl)sc3Cl)ccc2c1
InChIInChI=1S/C20H17Cl2NO4S/c1-23(18(24)11-27-20(25)16-9-17(21)28-19(16)22)10-12-3-4-14-8-15(26-2)6-5-13(14)7-12/h3-9H,10-11H2,1-2H3
InChIKeyYMIYQPDKXHGZCJ-UHFFFAOYSA-N
XLogP5.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 9011158
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015774
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9080710
2-hydroxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 115140024
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 9346946
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 35238757
2-(5-chloro-2-methoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 8529237
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 42006510
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55397822
1-(2,5-dichlorothiophen-3-yl)-2-[(4-methoxyphenyl)methoxy]ethanone
CID 62031401
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40682077
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 46613597

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate?
The IUPAC name of [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate (CID 35289032) is [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate.
What is the SMILES notation for [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate?
The canonical SMILES for [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate is COc1ccc2cc(CN(C)C(=O)COC(=O)c3cc(Cl)sc3Cl)ccc2c1.
What is the InChIKey of [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate?
The InChIKey is YMIYQPDKXHGZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO4S/c1-23(18(24)11-27-20(25)16-9-17(21)28-19(16)22)10-12-3-4-14-8-15(26-2)6-5-13(14)7-12/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate?
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate has a molecular weight of 438.33 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate is sourced from PubChem (CID 35289032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).