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

C20H14O3S — CID 135259667

IUPAC4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one
SMILESCOc1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1
InChIInChI=1S/C20H14O3S/c1-22-14-8-6-13(7-9-14)18-10-11-19(24-18)16-12-20(21)23-17-5-3-2-4-15(16)17/h2-12H,1H3
InChIKeyQIPAYUHYFUIDML-UHFFFAOYSA-N
MW334.40 g/mol
LogP5.20
Rot. Bonds3

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

4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one (PubChem CID 135259667) has the molecular formula C20H14O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one
PubChem CID135259667
Molecular FormulaC20H14O3S
Molecular Weight334.40 g/mol
Exact Mass334.07
IUPAC Name4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one
SMILESCOc1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1
InChIInChI=1S/C20H14O3S/c1-22-14-8-6-13(7-9-14)18-10-11-19(24-18)16-12-20(21)23-17-5-3-2-4-15(16)17/h2-12H,1H3
InChIKeyQIPAYUHYFUIDML-UHFFFAOYSA-N
XLogP5.20
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-Bis(4-methoxyphenyl)thiophene
CID 3552928
2,5-Bis(2-methoxyphenyl)thiophene
CID 44408693
5-{3-[3-tert-Butyl-5-ethyl-2-(3-fluoro-propoxy)-phenyl]-thiophen-2-yl}-3-methyl-penta-2,4-dienoic acid
CID 9932436
(E)-3-[7-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10273806
7-Methoxy-3-(thiophen-3-yl)coumarin
CID 21982105
3-(2-Thienyl)-2H-1-benzopyran-2-one
CID 14101461
2-oxo-4-phenyl-2H-chromen-7-yl 2-thiophenecarboxylate
CID 1121074
4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-thiophenecarboxylate
CID 1324553
6-ethyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-thiophenecarboxylate
CID 1334104
5-{3-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]-thiophen-2-yl}-3-methyl-penta-2,4-dienoic acid
CID 10938920
7-Benzylsulfanyl-3,4-dimethylchromen-2-one
CID 11843153
6-Thiophen-2-ylchromen-2-one
CID 53379700

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one?
The IUPAC name of 4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one (CID 135259667) is 4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one?
The canonical SMILES for 4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one is COc1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one?
The InChIKey is QIPAYUHYFUIDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O3S/c1-22-14-8-6-13(7-9-14)18-10-11-19(24-18)16-12-20(21)23-17-5-3-2-4-15(16)17/h2-12H,1H3.
What are the key properties of 4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one?
4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one has a molecular weight of 334.40 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)thiophen-2-yl]chromen-2-one is sourced from PubChem (CID 135259667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).