ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate

C15H18O2S — CID 145106584

IUPACethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate
SMILESCC.COC(=O)c1cc2cc(C3CC3)ccc2s1
InChIInChI=1S/C13H12O2S.C2H6/c1-15-13(14)12-7-10-6-9(8-2-3-8)4-5-11(10)16-12;1-2/h4-8H,2-3H2,1H3;1-2H3
InChIKeyRJZNBDMAYZGOMB-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.59
Rot. Bonds2

About ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate

ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate (PubChem CID 145106584) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate
PubChem CID145106584
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Nameethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate
SMILESCC.COC(=O)c1cc2cc(C3CC3)ccc2s1
InChIInChI=1S/C13H12O2S.C2H6/c1-15-13(14)12-7-10-6-9(8-2-3-8)4-5-11(10)16-12;1-2/h4-8H,2-3H2,1H3;1-2H3
InChIKeyRJZNBDMAYZGOMB-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate (CID 145106584) is ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate is CC.COC(=O)c1cc2cc(C3CC3)ccc2s1.
What is the InChIKey of ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate?
The InChIKey is RJZNBDMAYZGOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S.C2H6/c1-15-13(14)12-7-10-6-9(8-2-3-8)4-5-11(10)16-12;1-2/h4-8H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate?
ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate has a molecular weight of 262.37 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 145106584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).