methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate

C14H18O3S — CID 30449795

IUPACmethyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate
SMILESCOC(=O)CCCCc1cc2c(s1)CCCC2=O
InChIInChI=1S/C14H18O3S/c1-17-14(16)8-3-2-5-10-9-11-12(15)6-4-7-13(11)18-10/h9H,2-8H2,1H3
InChIKeyRDMNHXZACLTULV-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.15
Rot. Bonds5

About methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate

methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate (PubChem CID 30449795) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate
PubChem CID30449795
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namemethyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate
SMILESCOC(=O)CCCCc1cc2c(s1)CCCC2=O
InChIInChI=1S/C14H18O3S/c1-17-14(16)8-3-2-5-10-9-11-12(15)6-4-7-13(11)18-10/h9H,2-8H2,1H3
InChIKeyRDMNHXZACLTULV-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.15
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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Related Compounds

methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate
CID 10735941
methyl 7-(5-oxocyclopenten-1-yl)heptanoate
CID 2777884
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
2-ethyl-5,6-dihydrocyclopenta[b]thiophen-4-one
CID 83905534
methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871
methyl 6-[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]hexanoate
CID 155168644
methyl (7E)-7-(2-oxocyclopentylidene)heptanoate
CID 12860075
methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate
CID 83205727
methyl 5-[4-(carbamoylamino)thiophen-2-yl]pentanoate
CID 11832039
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate?
The IUPAC name of methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate (CID 30449795) is methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate.
What is the SMILES notation for methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate?
The canonical SMILES for methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate is COC(=O)CCCCc1cc2c(s1)CCCC2=O.
What is the InChIKey of methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate?
The InChIKey is RDMNHXZACLTULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-17-14(16)8-3-2-5-10-9-11-12(15)6-4-7-13(11)18-10/h9H,2-8H2,1H3.
What are the key properties of methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate?
methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate has a molecular weight of 266.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate is sourced from PubChem (CID 30449795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).