2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione

C15H10O2S — CID 720545

IUPAC2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione
SMILESCc1ccsc1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H10O2S/c1-9-6-7-18-13(9)8-12-14(16)10-4-2-3-5-11(10)15(12)17/h2-8H,1H3
InChIKeyDGJMRTAIJBODEK-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.52
Rot. Bonds1

About 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione

2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione (PubChem CID 720545) has the molecular formula C15H10O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione
PubChem CID720545
Molecular FormulaC15H10O2S
Molecular Weight254.31 g/mol
Exact Mass254.04
IUPAC Name2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione
SMILESCc1ccsc1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H10O2S/c1-9-6-7-18-13(9)8-12-14(16)10-4-2-3-5-11(10)15(12)17/h2-8H,1H3
InChIKeyDGJMRTAIJBODEK-UHFFFAOYSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione (CID 720545) is 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione is Cc1ccsc1C=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione?
The InChIKey is DGJMRTAIJBODEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O2S/c1-9-6-7-18-13(9)8-12-14(16)10-4-2-3-5-11(10)15(12)17/h2-8H,1H3.
What are the key properties of 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione?
2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione has a molecular weight of 254.31 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 720545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).