5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde

C16H14O2S3 — CID 122502646

IUPAC5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde
SMILESCOc1cc(C)c(-c2ccc(-c3sc(C=O)cc3C)s2)s1
InChIInChI=1S/C16H14O2S3/c1-9-6-11(8-17)19-15(9)12-4-5-13(20-12)16-10(2)7-14(18-3)21-16/h4-8H,1-3H3
InChIKeyZJCWRENBEMMGHD-UHFFFAOYSA-N
MW334.49 g/mol
LogP5.64
Rot. Bonds4

About 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde

5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde (PubChem CID 122502646) has the molecular formula C16H14O2S3 and a molecular weight of 334.49 g/mol. Its IUPAC name is 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde
PubChem CID122502646
Molecular FormulaC16H14O2S3
Molecular Weight334.49 g/mol
Exact Mass334.02
IUPAC Name5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde
SMILESCOc1cc(C)c(-c2ccc(-c3sc(C=O)cc3C)s2)s1
InChIInChI=1S/C16H14O2S3/c1-9-6-11(8-17)19-15(9)12-4-5-13(20-12)16-10(2)7-14(18-3)21-16/h4-8H,1-3H3
InChIKeyZJCWRENBEMMGHD-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde?
The IUPAC name of 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde (CID 122502646) is 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde is COc1cc(C)c(-c2ccc(-c3sc(C=O)cc3C)s2)s1.
What is the InChIKey of 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde?
The InChIKey is ZJCWRENBEMMGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S3/c1-9-6-11(8-17)19-15(9)12-4-5-13(20-12)16-10(2)7-14(18-3)21-16/h4-8H,1-3H3.
What are the key properties of 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde?
5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde has a molecular weight of 334.49 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-methoxy-3-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 122502646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).