S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate

C19H16ClNO2S2 — CID 2797531

IUPACS-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate
SMILESCc1cccc(C)c1NC(=O)CSC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H16ClNO2S2/c1-11-6-5-7-12(2)17(11)21-15(22)10-24-19(23)18-16(20)13-8-3-4-9-14(13)25-18/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyDWPJIYMYPPIBDP-UHFFFAOYSA-N
MW389.93 g/mol
LogP5.68
Rot. Bonds4

About S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate

S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate (PubChem CID 2797531) has the molecular formula C19H16ClNO2S2 and a molecular weight of 389.93 g/mol. Its IUPAC name is S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate.

Molecular Properties

Compound NameS-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate
PubChem CID2797531
Molecular FormulaC19H16ClNO2S2
Molecular Weight389.93 g/mol
Exact Mass389.03
IUPAC NameS-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate
SMILESCc1cccc(C)c1NC(=O)CSC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H16ClNO2S2/c1-11-6-5-7-12(2)17(11)21-15(22)10-24-19(23)18-16(20)13-8-3-4-9-14(13)25-18/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyDWPJIYMYPPIBDP-UHFFFAOYSA-N
XLogP5.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate?
The IUPAC name of S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate (CID 2797531) is S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate.
What is the SMILES notation for S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate?
The canonical SMILES for S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate is Cc1cccc(C)c1NC(=O)CSC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate?
The InChIKey is DWPJIYMYPPIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2S2/c1-11-6-5-7-12(2)17(11)21-15(22)10-24-19(23)18-16(20)13-8-3-4-9-14(13)25-18/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate?
S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate has a molecular weight of 389.93 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2,6-dimethylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carbothioate is sourced from PubChem (CID 2797531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).