naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate

C19H11ClO2S — CID 832644

IUPACnaphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cccc2ccccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H11ClO2S/c20-17-14-9-3-4-11-16(14)23-18(17)19(21)22-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H
InChIKeyIEPZACYJKXIABJ-UHFFFAOYSA-N
MW338.82 g/mol
LogP5.93
Rot. Bonds2

About naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate

naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 832644) has the molecular formula C19H11ClO2S and a molecular weight of 338.82 g/mol. Its IUPAC name is naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID832644
Molecular FormulaC19H11ClO2S
Molecular Weight338.82 g/mol
Exact Mass338.02
IUPAC Namenaphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cccc2ccccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H11ClO2S/c20-17-14-9-3-4-11-16(14)23-18(17)19(21)22-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H
InChIKeyIEPZACYJKXIABJ-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.82
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate (CID 832644) is naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1cccc2ccccc12)c1sc2ccccc2c1Cl.
What is the InChIKey of naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is IEPZACYJKXIABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO2S/c20-17-14-9-3-4-11-16(14)23-18(17)19(21)22-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H.
What are the key properties of naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate?
naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 338.82 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 832644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).