4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one

C19H16O5S — CID 25058230

IUPAC4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
SMILESCOc1cc2c(C#CCCO)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C19H16O5S/c1-22-16-9-14-13(5-3-4-7-20)18(12-6-8-25-11-12)24-19(21)15(14)10-17(16)23-2/h6,8-11,20H,4,7H2,1-2H3
InChIKeyLUKFWAQMIKHYLY-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.27
Rot. Bonds4

About 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one

4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one (PubChem CID 25058230) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one.

Molecular Properties

Compound Name4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
PubChem CID25058230
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Name4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
SMILESCOc1cc2c(C#CCCO)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C19H16O5S/c1-22-16-9-14-13(5-3-4-7-20)18(12-6-8-25-11-12)24-19(21)15(14)10-17(16)23-2/h6,8-11,20H,4,7H2,1-2H3
InChIKeyLUKFWAQMIKHYLY-UHFFFAOYSA-N
XLogP3.27
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
The IUPAC name of 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one (CID 25058230) is 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one.
What is the SMILES notation for 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
The canonical SMILES for 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one is COc1cc2c(C#CCCO)c(-c3ccsc3)oc(=O)c2cc1OC.
What is the InChIKey of 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
The InChIKey is LUKFWAQMIKHYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c1-22-16-9-14-13(5-3-4-7-20)18(12-6-8-25-11-12)24-19(21)15(14)10-17(16)23-2/h6,8-11,20H,4,7H2,1-2H3.
What are the key properties of 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one has a molecular weight of 356.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one is sourced from PubChem (CID 25058230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).