2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal

C20H14O3S — CID 173366121

IUPAC2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal
SMILESCC(=O)C(C=O)(c1cc2ccccc2o1)c1cc2ccccc2s1
InChIInChI=1S/C20H14O3S/c1-13(22)20(12-21,18-10-14-6-2-4-8-16(14)23-18)19-11-15-7-3-5-9-17(15)24-19/h2-12H,1H3
InChIKeyPMPVYMSJYIJLRF-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.72
Rot. Bonds4

About 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal

2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal (PubChem CID 173366121) has the molecular formula C20H14O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal
PubChem CID173366121
Molecular FormulaC20H14O3S
Molecular Weight334.40 g/mol
Exact Mass334.07
IUPAC Name2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal
SMILESCC(=O)C(C=O)(c1cc2ccccc2o1)c1cc2ccccc2s1
InChIInChI=1S/C20H14O3S/c1-13(22)20(12-21,18-10-14-6-2-4-8-16(14)23-18)19-11-15-7-3-5-9-17(15)24-19/h2-12H,1H3
InChIKeyPMPVYMSJYIJLRF-UHFFFAOYSA-N
XLogP4.72
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal?
The IUPAC name of 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal (CID 173366121) is 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal?
The canonical SMILES for 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal is CC(=O)C(C=O)(c1cc2ccccc2o1)c1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal?
The InChIKey is PMPVYMSJYIJLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O3S/c1-13(22)20(12-21,18-10-14-6-2-4-8-16(14)23-18)19-11-15-7-3-5-9-17(15)24-19/h2-12H,1H3.
What are the key properties of 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal?
2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal has a molecular weight of 334.40 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-3-oxobutanal is sourced from PubChem (CID 173366121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).