6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one

C23H18O3S — CID 6540221

IUPAC6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one
SMILESCC(=O)c1ccsc1-c1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1C
InChIInChI=1S/C23H18O3S/c1-13-11-19-22(14(2)21(13)23-17(15(3)24)9-10-27-23)18(12-20(25)26-19)16-7-5-4-6-8-16/h4-12H,1-3H3
InChIKeyMNWHCSTUQKQXIB-UHFFFAOYSA-N
MW374.46 g/mol
LogP6.01
Rot. Bonds3

About 6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one

6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one (PubChem CID 6540221) has the molecular formula C23H18O3S and a molecular weight of 374.46 g/mol. Its IUPAC name is 6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one
PubChem CID6540221
Molecular FormulaC23H18O3S
Molecular Weight374.46 g/mol
Exact Mass374.10
IUPAC Name6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one
SMILESCC(=O)c1ccsc1-c1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1C
InChIInChI=1S/C23H18O3S/c1-13-11-19-22(14(2)21(13)23-17(15(3)24)9-10-27-23)18(12-20(25)26-19)16-7-5-4-6-8-16/h4-12H,1-3H3
InChIKeyMNWHCSTUQKQXIB-UHFFFAOYSA-N
XLogP6.01
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 56.01
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-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one?
The IUPAC name of 6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one (CID 6540221) is 6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one.
What is the SMILES notation for 6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one?
The canonical SMILES for 6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one is CC(=O)c1ccsc1-c1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1C.
What is the InChIKey of 6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one?
The InChIKey is MNWHCSTUQKQXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3S/c1-13-11-19-22(14(2)21(13)23-17(15(3)24)9-10-27-23)18(12-20(25)26-19)16-7-5-4-6-8-16/h4-12H,1-3H3.
What are the key properties of 6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one?
6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one has a molecular weight of 374.46 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one is sourced from PubChem (CID 6540221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).