3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione

C14H12O2S — CID 138594037

IUPAC3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione
SMILESCC(=O)C(=Cc1csc2ccccc12)C(C)=O
InChIInChI=1S/C14H12O2S/c1-9(15)13(10(2)16)7-11-8-17-14-6-4-3-5-12(11)14/h3-8H,1-2H3
InChIKeyQZWJMTFTDHLEDY-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.46
Rot. Bonds3

About 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione

3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione (PubChem CID 138594037) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione
PubChem CID138594037
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Name3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione
SMILESCC(=O)C(=Cc1csc2ccccc12)C(C)=O
InChIInChI=1S/C14H12O2S/c1-9(15)13(10(2)16)7-11-8-17-14-6-4-3-5-12(11)14/h3-8H,1-2H3
InChIKeyQZWJMTFTDHLEDY-UHFFFAOYSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dibromoethenyl)-1-benzothiophene
CID 130532128
N-[3-(1-benzothiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808091
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
1-(1-benzothiophen-3-yl)-N-methoxymethanimine
CID 76609479
2-(1-benzothiophen-3-ylmethylidene)-N-propan-2-ylbutan-1-amine
CID 79330007
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659
3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 126805931
3-(1-benzothiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803204
ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate
CID 176649625
4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one
CID 115235591
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79339843

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione?
The IUPAC name of 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione (CID 138594037) is 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione is CC(=O)C(=Cc1csc2ccccc12)C(C)=O.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione?
The InChIKey is QZWJMTFTDHLEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-9(15)13(10(2)16)7-11-8-17-14-6-4-3-5-12(11)14/h3-8H,1-2H3.
What are the key properties of 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione?
3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione has a molecular weight of 244.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione is sourced from PubChem (CID 138594037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).