4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one

C20H18O5S — CID 25058229

IUPAC4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
SMILESCOc1cc2c(C#CCCCO)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C20H18O5S/c1-23-17-10-15-14(6-4-3-5-8-21)19(13-7-9-26-12-13)25-20(22)16(15)11-18(17)24-2/h7,9-12,21H,3,5,8H2,1-2H3
InChIKeyMMQJADPXOBITEH-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.66
Rot. Bonds5

About 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one

4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one (PubChem CID 25058229) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one.

Molecular Properties

Compound Name4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
PubChem CID25058229
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
SMILESCOc1cc2c(C#CCCCO)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C20H18O5S/c1-23-17-10-15-14(6-4-3-5-8-21)19(13-7-9-26-12-13)25-20(22)16(15)11-18(17)24-2/h7,9-12,21H,3,5,8H2,1-2H3
InChIKeyMMQJADPXOBITEH-UHFFFAOYSA-N
XLogP3.66
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
The IUPAC name of 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one (CID 25058229) is 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one.
What is the SMILES notation for 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
The canonical SMILES for 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one is COc1cc2c(C#CCCCO)c(-c3ccsc3)oc(=O)c2cc1OC.
What is the InChIKey of 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
The InChIKey is MMQJADPXOBITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-23-17-10-15-14(6-4-3-5-8-21)19(13-7-9-26-12-13)25-20(22)16(15)11-18(17)24-2/h7,9-12,21H,3,5,8H2,1-2H3.
What are the key properties of 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one has a molecular weight of 370.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one is sourced from PubChem (CID 25058229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).