5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde

C16H10O4S — CID 141322564

IUPAC5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc2c(c1)OC(=C=O)C(c1ccc(C=O)s1)=C2
InChIInChI=1S/C16H10O4S/c1-19-11-3-2-10-6-13(15(9-18)20-14(10)7-11)16-5-4-12(8-17)21-16/h2-8H,1H3
InChIKeyLDGXHMHMIPQBDW-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.22
Rot. Bonds3

About 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde

5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde (PubChem CID 141322564) has the molecular formula C16H10O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde
PubChem CID141322564
Molecular FormulaC16H10O4S
Molecular Weight298.32 g/mol
Exact Mass298.03
IUPAC Name5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc2c(c1)OC(=C=O)C(c1ccc(C=O)s1)=C2
InChIInChI=1S/C16H10O4S/c1-19-11-3-2-10-6-13(15(9-18)20-14(10)7-11)16-5-4-12(8-17)21-16/h2-8H,1H3
InChIKeyLDGXHMHMIPQBDW-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde (CID 141322564) is 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde is COc1ccc2c(c1)OC(=C=O)C(c1ccc(C=O)s1)=C2.
What is the InChIKey of 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde?
The InChIKey is LDGXHMHMIPQBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4S/c1-19-11-3-2-10-6-13(15(9-18)20-14(10)7-11)16-5-4-12(8-17)21-16/h2-8H,1H3.
What are the key properties of 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde?
5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde has a molecular weight of 298.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 141322564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).