6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde

C14H8Cl2O3S — CID 12747909

IUPAC6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde
SMILESO=CC1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1
InChIInChI=1S/C14H8Cl2O3S/c15-11-9(13(18)10-2-1-3-20-10)5-7-4-8(6-17)19-14(7)12(11)16/h1-3,5-6,8H,4H2
InChIKeyYVCMDSWDBJQRTR-UHFFFAOYSA-N
MW327.19 g/mol
LogP3.79
Rot. Bonds3

About 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde

6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde (PubChem CID 12747909) has the molecular formula C14H8Cl2O3S and a molecular weight of 327.19 g/mol. Its IUPAC name is 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde
PubChem CID12747909
Molecular FormulaC14H8Cl2O3S
Molecular Weight327.19 g/mol
Exact Mass325.96
IUPAC Name6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde
SMILESO=CC1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1
InChIInChI=1S/C14H8Cl2O3S/c15-11-9(13(18)10-2-1-3-20-10)5-7-4-8(6-17)19-14(7)12(11)16/h1-3,5-6,8H,4H2
InChIKeyYVCMDSWDBJQRTR-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde?
The IUPAC name of 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde (CID 12747909) is 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde is O=CC1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1.
What is the InChIKey of 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde?
The InChIKey is YVCMDSWDBJQRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O3S/c15-11-9(13(18)10-2-1-3-20-10)5-7-4-8(6-17)19-14(7)12(11)16/h1-3,5-6,8H,4H2.
What are the key properties of 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde?
6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde has a molecular weight of 327.19 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 12747909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).