(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate

C13H11ClO2S — CID 718567

IUPAC(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
SMILESCc1cc(OC(=O)c2cccs2)cc(C)c1Cl
InChIInChI=1S/C13H11ClO2S/c1-8-6-10(7-9(2)12(8)14)16-13(15)11-4-3-5-17-11/h3-7H,1-2H3
InChIKeyDDLANKKZWPQGAX-UHFFFAOYSA-N
MW266.75 g/mol
LogP4.24
Rot. Bonds2

About (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate

(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate (PubChem CID 718567) has the molecular formula C13H11ClO2S and a molecular weight of 266.75 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
PubChem CID718567
Molecular FormulaC13H11ClO2S
Molecular Weight266.75 g/mol
Exact Mass266.02
IUPAC Name(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
SMILESCc1cc(OC(=O)c2cccs2)cc(C)c1Cl
InChIInChI=1S/C13H11ClO2S/c1-8-6-10(7-9(2)12(8)14)16-13(15)11-4-3-5-17-11/h3-7H,1-2H3
InChIKeyDDLANKKZWPQGAX-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 54.24
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

[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
CID 881438
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925
(2,6-dimethylphenyl) thiophene-2-carboxylate
CID 23010851
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
(4-propanoylphenyl) thiophene-2-carboxylate
CID 811700
(3-ethynylphenyl) thiophene-2-carboxylate
CID 91802014
CID 172994739
CID 172994739
[4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate
CID 138716201
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
(3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate
CID 2726030

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate (CID 718567) is (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate is Cc1cc(OC(=O)c2cccs2)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate?
The InChIKey is DDLANKKZWPQGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2S/c1-8-6-10(7-9(2)12(8)14)16-13(15)11-4-3-5-17-11/h3-7H,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate?
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate has a molecular weight of 266.75 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 718567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).