butyl 6-methoxy-1-benzothiophene-2-carboxylate

C14H16O3S — CID 162674307

IUPACbutyl 6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCCCOC(=O)c1cc2ccc(OC)cc2s1
InChIInChI=1S/C14H16O3S/c1-3-4-7-17-14(15)13-8-10-5-6-11(16-2)9-12(10)18-13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeySYQKZVPLPBIQSW-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.87
Rot. Bonds5

About butyl 6-methoxy-1-benzothiophene-2-carboxylate

butyl 6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 162674307) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is butyl 6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID162674307
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Namebutyl 6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCCCOC(=O)c1cc2ccc(OC)cc2s1
InChIInChI=1S/C14H16O3S/c1-3-4-7-17-14(15)13-8-10-5-6-11(16-2)9-12(10)18-13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeySYQKZVPLPBIQSW-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of butyl 6-methoxy-1-benzothiophene-2-carboxylate (CID 162674307) is butyl 6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for butyl 6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for butyl 6-methoxy-1-benzothiophene-2-carboxylate is CCCCOC(=O)c1cc2ccc(OC)cc2s1.
What is the InChIKey of butyl 6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is SYQKZVPLPBIQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-3-4-7-17-14(15)13-8-10-5-6-11(16-2)9-12(10)18-13/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of butyl 6-methoxy-1-benzothiophene-2-carboxylate?
butyl 6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 162674307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).