2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate

C16H15ClN2O2S — CID 661095

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cc(C)n(CCOC(=O)c2sc3ccccc3c2Cl)n1
InChIInChI=1S/C16H15ClN2O2S/c1-10-9-11(2)19(18-10)7-8-21-16(20)15-14(17)12-5-3-4-6-13(12)22-15/h3-6,9H,7-8H2,1-2H3
InChIKeyNGFHQZBKPSKFHN-UHFFFAOYSA-N
MW334.83 g/mol
LogP4.23
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate

2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 661095) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID661095
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1cc(C)n(CCOC(=O)c2sc3ccccc3c2Cl)n1
InChIInChI=1S/C16H15ClN2O2S/c1-10-9-11(2)19(18-10)7-8-21-16(20)15-14(17)12-5-3-4-6-13(12)22-15/h3-6,9H,7-8H2,1-2H3
InChIKeyNGFHQZBKPSKFHN-UHFFFAOYSA-N
XLogP4.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate (CID 661095) is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate is Cc1cc(C)n(CCOC(=O)c2sc3ccccc3c2Cl)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is NGFHQZBKPSKFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-10-9-11(2)19(18-10)7-8-21-16(20)15-14(17)12-5-3-4-6-13(12)22-15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate?
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 334.83 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 661095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).