6,8-bis(5-methylthiophen-2-yl)chromen-2-one

C19H14O2S2 — CID 58882746

IUPAC6,8-bis(5-methylthiophen-2-yl)chromen-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C)s3)c3oc(=O)ccc3c2)s1
InChIInChI=1S/C19H14O2S2/c1-11-3-6-16(22-11)14-9-13-5-8-18(20)21-19(13)15(10-14)17-7-4-12(2)23-17/h3-10H,1-2H3
InChIKeyWFZJHXJYXCZSMW-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.87
Rot. Bonds2

About 6,8-bis(5-methylthiophen-2-yl)chromen-2-one

6,8-bis(5-methylthiophen-2-yl)chromen-2-one (PubChem CID 58882746) has the molecular formula C19H14O2S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 6,8-bis(5-methylthiophen-2-yl)chromen-2-one.

Molecular Properties

Compound Name6,8-bis(5-methylthiophen-2-yl)chromen-2-one
PubChem CID58882746
Molecular FormulaC19H14O2S2
Molecular Weight338.45 g/mol
Exact Mass338.04
IUPAC Name6,8-bis(5-methylthiophen-2-yl)chromen-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C)s3)c3oc(=O)ccc3c2)s1
InChIInChI=1S/C19H14O2S2/c1-11-3-6-16(22-11)14-9-13-5-8-18(20)21-19(13)15(10-14)17-7-4-12(2)23-17/h3-10H,1-2H3
InChIKeyWFZJHXJYXCZSMW-UHFFFAOYSA-N
XLogP5.87
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(5-methylthiophen-2-yl)chromen-2-one?
The IUPAC name of 6,8-bis(5-methylthiophen-2-yl)chromen-2-one (CID 58882746) is 6,8-bis(5-methylthiophen-2-yl)chromen-2-one.
What is the SMILES notation for 6,8-bis(5-methylthiophen-2-yl)chromen-2-one?
The canonical SMILES for 6,8-bis(5-methylthiophen-2-yl)chromen-2-one is Cc1ccc(-c2cc(-c3ccc(C)s3)c3oc(=O)ccc3c2)s1.
What is the InChIKey of 6,8-bis(5-methylthiophen-2-yl)chromen-2-one?
The InChIKey is WFZJHXJYXCZSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2S2/c1-11-3-6-16(22-11)14-9-13-5-8-18(20)21-19(13)15(10-14)17-7-4-12(2)23-17/h3-10H,1-2H3.
What are the key properties of 6,8-bis(5-methylthiophen-2-yl)chromen-2-one?
6,8-bis(5-methylthiophen-2-yl)chromen-2-one has a molecular weight of 338.45 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(5-methylthiophen-2-yl)chromen-2-one is sourced from PubChem (CID 58882746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).