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

C17H16O2S2 — CID 132566725

IUPAC3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1cc(C2=C(c3cc(C)sc3C=O)CCC2)c(C=O)s1
InChIInChI=1S/C17H16O2S2/c1-10-6-14(16(8-18)20-10)12-4-3-5-13(12)15-7-11(2)21-17(15)9-19/h6-9H,3-5H2,1-2H3
InChIKeySYGMHNZVBRWQAF-UHFFFAOYSA-N
MW316.45 g/mol
LogP5.15
Rot. Bonds4

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

3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (PubChem CID 132566725) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
PubChem CID132566725
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1cc(C2=C(c3cc(C)sc3C=O)CCC2)c(C=O)s1
InChIInChI=1S/C17H16O2S2/c1-10-6-14(16(8-18)20-10)12-4-3-5-13(12)15-7-11(2)21-17(15)9-19/h6-9H,3-5H2,1-2H3
InChIKeySYGMHNZVBRWQAF-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 3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (CID 132566725) is 3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is Cc1cc(C2=C(c3cc(C)sc3C=O)CCC2)c(C=O)s1.
What is the InChIKey of 3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The InChIKey is SYGMHNZVBRWQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-10-6-14(16(8-18)20-10)12-4-3-5-13(12)15-7-11(2)21-17(15)9-19/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
3-[2-(2-formyl-5-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 3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 132566725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).