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

C19H11ClO2S — CID 135259597

IUPAC4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one
SMILESO=c1cc(-c2ccc(-c3ccc(Cl)cc3)s2)c2ccccc2o1
InChIInChI=1S/C19H11ClO2S/c20-13-7-5-12(6-8-13)17-9-10-18(23-17)15-11-19(21)22-16-4-2-1-3-14(15)16/h1-11H
InChIKeyISMLDVITPFNPOO-UHFFFAOYSA-N
MW338.82 g/mol
LogP5.84
Rot. Bonds2

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

4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one (PubChem CID 135259597) has the molecular formula C19H11ClO2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one
PubChem CID135259597
Molecular FormulaC19H11ClO2S
Molecular Weight338.82 g/mol
Exact Mass338.02
IUPAC Name4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one
SMILESO=c1cc(-c2ccc(-c3ccc(Cl)cc3)s2)c2ccccc2o1
InChIInChI=1S/C19H11ClO2S/c20-13-7-5-12(6-8-13)17-9-10-18(23-17)15-11-19(21)22-16-4-2-1-3-14(15)16/h1-11H
InChIKeyISMLDVITPFNPOO-UHFFFAOYSA-N
XLogP5.84
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.82
LogP ≤ 55.84
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-chlorophenyl)thiophen-2-yl]chromen-2-one?
The IUPAC name of 4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one (CID 135259597) is 4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one is O=c1cc(-c2ccc(-c3ccc(Cl)cc3)s2)c2ccccc2o1.
What is the InChIKey of 4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one?
The InChIKey is ISMLDVITPFNPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO2S/c20-13-7-5-12(6-8-13)17-9-10-18(23-17)15-11-19(21)22-16-4-2-1-3-14(15)16/h1-11H.
What are the key properties of 4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one?
4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one has a molecular weight of 338.82 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)thiophen-2-yl]chromen-2-one is sourced from PubChem (CID 135259597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).