[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H18ClNO3S — CID 3967493

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)NCc1ccccc1Cl
InChIInChI=1S/C18H18ClNO3S/c19-14-7-3-1-6-13(14)10-20-17(21)11-23-18(22)16-9-12-5-2-4-8-15(12)24-16/h1,3,6-7,9H,2,4-5,8,10-11H2,(H,20,21)
InChIKeySKBKSUFFTKEUIX-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.75
Rot. Bonds5

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 3967493) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID3967493
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)NCc1ccccc1Cl
InChIInChI=1S/C18H18ClNO3S/c19-14-7-3-1-6-13(14)10-20-17(21)11-23-18(22)16-9-12-5-2-4-8-15(12)24-16/h1,3,6-7,9H,2,4-5,8,10-11H2,(H,20,21)
InChIKeySKBKSUFFTKEUIX-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 3967493) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCC2)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is SKBKSUFFTKEUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c19-14-7-3-1-6-13(14)10-20-17(21)11-23-18(22)16-9-12-5-2-4-8-15(12)24-16/h1,3,6-7,9H,2,4-5,8,10-11H2,(H,20,21).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 363.87 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3967493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).