[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C19H16ClNO4S — CID 2568271

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClNO4S/c1-24-13-8-6-12(7-9-13)10-21-16(22)11-25-19(23)18-17(20)14-4-2-3-5-15(14)26-18/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyJWAZZLRXVTYJBI-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.04
Rot. Bonds6

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2568271) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2568271
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClNO4S/c1-24-13-8-6-12(7-9-13)10-21-16(22)11-25-19(23)18-17(20)14-4-2-3-5-15(14)26-18/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyJWAZZLRXVTYJBI-UHFFFAOYSA-N
XLogP4.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2568271) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is COc1ccc(CNC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is JWAZZLRXVTYJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c1-24-13-8-6-12(7-9-13)10-21-16(22)11-25-19(23)18-17(20)14-4-2-3-5-15(14)26-18/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 389.86 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2568271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).