4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

C17H16O2S2 — CID 11370505

IUPAC4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2cc(C=O)sc2C)CCC1
InChIInChI=1S/C17H16O2S2/c1-10-16(6-12(8-18)20-10)14-4-3-5-15(14)17-7-13(9-19)21-11(17)2/h6-9H,3-5H2,1-2H3
InChIKeyKNJCDIPBYVYSCY-UHFFFAOYSA-N
MW316.45 g/mol
LogP5.15
Rot. Bonds4

About 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (PubChem CID 11370505) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
PubChem CID11370505
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2cc(C=O)sc2C)CCC1
InChIInChI=1S/C17H16O2S2/c1-10-16(6-12(8-18)20-10)14-4-3-5-15(14)17-7-13(9-19)21-11(17)2/h6-9H,3-5H2,1-2H3
InChIKeyKNJCDIPBYVYSCY-UHFFFAOYSA-N
XLogP5.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.15
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 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (CID 11370505) is 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is Cc1sc(C=O)cc1C1=C(c2cc(C=O)sc2C)CCC1.
What is the InChIKey of 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The InChIKey is KNJCDIPBYVYSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-10-16(6-12(8-18)20-10)14-4-3-5-15(14)17-7-13(9-19)21-11(17)2/h6-9H,3-5H2,1-2H3.
What are the key properties of 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde has a molecular weight of 316.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 11370505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).