butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate

C15H16O5S — CID 2766450

IUPACbutyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate
SMILESCCCCOC(=O)c1ccc(-c2ccsc2C(=O)OC)o1
InChIInChI=1S/C15H16O5S/c1-3-4-8-19-14(16)12-6-5-11(20-12)10-7-9-21-13(10)15(17)18-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyCVOYAEGZZZEUKH-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.75
Rot. Bonds6

About butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate

butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate (PubChem CID 2766450) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate
PubChem CID2766450
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Namebutyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate
SMILESCCCCOC(=O)c1ccc(-c2ccsc2C(=O)OC)o1
InChIInChI=1S/C15H16O5S/c1-3-4-8-19-14(16)12-6-5-11(20-12)10-7-9-21-13(10)15(17)18-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyCVOYAEGZZZEUKH-UHFFFAOYSA-N
XLogP3.75
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate?
The IUPAC name of butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate (CID 2766450) is butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate.
What is the SMILES notation for butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate?
The canonical SMILES for butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate is CCCCOC(=O)c1ccc(-c2ccsc2C(=O)OC)o1.
What is the InChIKey of butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate?
The InChIKey is CVOYAEGZZZEUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-3-4-8-19-14(16)12-6-5-11(20-12)10-7-9-21-13(10)15(17)18-2/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate?
butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(2-methoxycarbonylthiophen-3-yl)furan-2-carboxylate is sourced from PubChem (CID 2766450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).