4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one

C20H14O2S — CID 135259679

IUPAC4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one
SMILESCc1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1
InChIInChI=1S/C20H14O2S/c1-13-6-8-14(9-7-13)18-10-11-19(23-18)16-12-20(21)22-17-5-3-2-4-15(16)17/h2-12H,1H3
InChIKeySILQCQOFJBGMLR-UHFFFAOYSA-N
MW318.40 g/mol
LogP5.50
Rot. Bonds2

About 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one

4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one (PubChem CID 135259679) has the molecular formula C20H14O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one
PubChem CID135259679
Molecular FormulaC20H14O2S
Molecular Weight318.40 g/mol
Exact Mass318.07
IUPAC Name4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one
SMILESCc1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1
InChIInChI=1S/C20H14O2S/c1-13-6-8-14(9-7-13)18-10-11-19(23-18)16-12-20(21)22-17-5-3-2-4-15(16)17/h2-12H,1H3
InChIKeySILQCQOFJBGMLR-UHFFFAOYSA-N
XLogP5.50
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one?
The IUPAC name of 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one (CID 135259679) is 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one.
What is the SMILES notation for 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one?
The canonical SMILES for 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one is Cc1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one?
The InChIKey is SILQCQOFJBGMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S/c1-13-6-8-14(9-7-13)18-10-11-19(23-18)16-12-20(21)22-17-5-3-2-4-15(16)17/h2-12H,1H3.
What are the key properties of 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one?
4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one has a molecular weight of 318.40 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)thiophen-2-yl]chromen-2-one is sourced from PubChem (CID 135259679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).