2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate

C15H13O3S- — CID 131721647

IUPAC2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate
SMILESCOC(=CC=Cc1sc2ccccc2c1C)C(=O)[O-]
InChIInChI=1S/C15H14O3S/c1-10-11-6-3-4-8-14(11)19-13(10)9-5-7-12(18-2)15(16)17/h3-9H,1-2H3,(H,16,17)/p-1
InChIKeyHCIDCHRKJAOJIT-UHFFFAOYSA-M
MW273.33 g/mol
LogP2.50
Rot. Bonds4

About 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate

2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate (PubChem CID 131721647) has the molecular formula C15H13O3S- and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate.

Molecular Properties

Compound Name2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate
PubChem CID131721647
Molecular FormulaC15H13O3S-
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate
SMILESCOC(=CC=Cc1sc2ccccc2c1C)C(=O)[O-]
InChIInChI=1S/C15H14O3S/c1-10-11-6-3-4-8-14(11)19-13(10)9-5-7-12(18-2)15(16)17/h3-9H,1-2H3,(H,16,17)/p-1
InChIKeyHCIDCHRKJAOJIT-UHFFFAOYSA-M
XLogP2.50
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
CID 160695721
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438
(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 170872982
3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876
[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid
CID 144583110
[2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate
CID 92897085
methyl 2-(3-methyl-1-benzothiophen-2-yl)acetate
CID 70535480
methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate
CID 171865416
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 104630064
chloro 3-methyl-1-benzothiophene-2-carboxylate
CID 54436811
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 135014800
3-methyl-2-[(2-methylidene-1-benzothiophen-3-ylidene)methyl]-1-benzothiophene
CID 91256916

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate?
The IUPAC name of 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate (CID 131721647) is 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate.
What is the SMILES notation for 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate?
The canonical SMILES for 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate is COC(=CC=Cc1sc2ccccc2c1C)C(=O)[O-].
What is the InChIKey of 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate?
The InChIKey is HCIDCHRKJAOJIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O3S/c1-10-11-6-3-4-8-14(11)19-13(10)9-5-7-12(18-2)15(16)17/h3-9H,1-2H3,(H,16,17)/p-1.
What are the key properties of 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate?
2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate has a molecular weight of 273.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate is sourced from PubChem (CID 131721647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).