[1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate

C22H16ClNO3S — CID 143085407

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc2ccccc2c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C22H16ClNO3S/c1-13(25)27-21(19-12-28-20-9-7-16(23)11-18(19)20)22(26)24-17-8-6-14-4-2-3-5-15(14)10-17/h2-12,21H,1H3,(H,24,26)
InChIKeyWDFCSHSHTJFYRZ-UHFFFAOYSA-N
MW409.89 g/mol
LogP5.95
Rot. Bonds4

About [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate

[1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate (PubChem CID 143085407) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate
PubChem CID143085407
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc2ccccc2c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C22H16ClNO3S/c1-13(25)27-21(19-12-28-20-9-7-16(23)11-18(19)20)22(26)24-17-8-6-14-4-2-3-5-15(14)10-17/h2-12,21H,1H3,(H,24,26)
InChIKeyWDFCSHSHTJFYRZ-UHFFFAOYSA-N
XLogP5.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate (CID 143085407) is [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate is CC(=O)OC(C(=O)Nc1ccc2ccccc2c1)c1csc2ccc(Cl)cc12.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate?
The InChIKey is WDFCSHSHTJFYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c1-13(25)27-21(19-12-28-20-9-7-16(23)11-18(19)20)22(26)24-17-8-6-14-4-2-3-5-15(14)10-17/h2-12,21H,1H3,(H,24,26).
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate?
[1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate has a molecular weight of 409.89 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl] acetate is sourced from PubChem (CID 143085407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).