(2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate

C20H18Cl2O2S — CID 2460949

IUPAC(2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(C(C)(C)C)c(OC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIInChI=1S/C20H18Cl2O2S/c1-11-5-8-14(20(2,3)4)15(9-11)24-19(23)18-17(22)13-7-6-12(21)10-16(13)25-18/h5-10H,1-4H3
InChIKeyXISIXPPEYJYIMC-UHFFFAOYSA-N
MW393.34 g/mol
LogP7.03
Rot. Bonds2

About (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate

(2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 2460949) has the molecular formula C20H18Cl2O2S and a molecular weight of 393.34 g/mol. Its IUPAC name is (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID2460949
Molecular FormulaC20H18Cl2O2S
Molecular Weight393.34 g/mol
Exact Mass392.04
IUPAC Name(2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(C(C)(C)C)c(OC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIInChI=1S/C20H18Cl2O2S/c1-11-5-8-14(20(2,3)4)15(9-11)24-19(23)18-17(22)13-7-6-12(21)10-16(13)25-18/h5-10H,1-4H3
InChIKeyXISIXPPEYJYIMC-UHFFFAOYSA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783
[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568555
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761668
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 2800246

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 2460949) is (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate is Cc1ccc(C(C)(C)C)c(OC(=O)c2sc3cc(Cl)ccc3c2Cl)c1.
What is the InChIKey of (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is XISIXPPEYJYIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2O2S/c1-11-5-8-14(20(2,3)4)15(9-11)24-19(23)18-17(22)13-7-6-12(21)10-16(13)25-18/h5-10H,1-4H3.
What are the key properties of (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
(2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 393.34 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2460949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).