2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde

C29H26O2S2 — CID 170382229

IUPAC2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(C3C=CC(C(=O)C=O)=CC3)sc2C)CCC1
InChIInChI=1S/C29H26O2S2/c1-18-25(15-28(32-18)21-7-4-3-5-8-21)23-9-6-10-24(23)26-16-29(33-19(26)2)22-13-11-20(12-14-22)27(31)17-30/h3-5,7-8,11-13,15-17,22H,6,9-10,14H2,1-2H3
InChIKeyQFIDUPNRMIWFKV-UHFFFAOYSA-N
MW470.66 g/mol
LogP7.93
Rot. Bonds6

About 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde

2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde (PubChem CID 170382229) has the molecular formula C29H26O2S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde
PubChem CID170382229
Molecular FormulaC29H26O2S2
Molecular Weight470.66 g/mol
Exact Mass470.14
IUPAC Name2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(C3C=CC(C(=O)C=O)=CC3)sc2C)CCC1
InChIInChI=1S/C29H26O2S2/c1-18-25(15-28(32-18)21-7-4-3-5-8-21)23-9-6-10-24(23)26-16-29(33-19(26)2)22-13-11-20(12-14-22)27(31)17-30/h3-5,7-8,11-13,15-17,22H,6,9-10,14H2,1-2H3
InChIKeyQFIDUPNRMIWFKV-UHFFFAOYSA-N
XLogP7.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z,6E)-4-ethyl-2,6-bis(thien-2-ylmethylene)cyclohexanone
CID 12004968
5-Methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
CID 24858978
5-(5-Phenylthiophen-2-yl)thiophene-2-carbaldehyde
CID 14823631
(2E,6E)-4-ethyl-2,6-bis[(3-methylthiophen-2-yl)methylidene]cyclohexan-1-one
CID 24002877
2,6-Ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one
CID 10835086
4,4'-(Cyclopent-1-ene-1,2-diyl)bis(5-methylthiophene-2-carbaldehyde)
CID 11370505
5-[5-(5-Formyl-2-thienyl)-4-nonyl-2-thienyl]thiophene-2-carbaldehyde
CID 383728
4-[4-[2-(3,5-Dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-(2-methylcyclohexa-1,5-diene-1-carbonyl)cyclohexa-1,5-diene-1-carbaldehyde
CID 170382007
2-[5-[4-[2-(2,5-Dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylcyclohexa-1,3-diene-1-carbonyl]cyclohexa-1,3-diene-1-carbaldehyde
CID 170382017
(2E,2'E)-1,1'-Bis(2,5-dimethyl-3-thienyl)-3,3'-(p-phenylene)diprop-2-en-1-one
CID 56839657
4,5-Bis(5-hexyl-2-thienyl)thiophene-2-carbaldehyde
CID 71402365
3,4-Bis(2-methyl-5-phenyl-3-thienyl)-3-cyclobutene-1,2-dione
CID 102082552

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde (CID 170382229) is 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde is Cc1sc(-c2ccccc2)cc1C1=C(c2cc(C3C=CC(C(=O)C=O)=CC3)sc2C)CCC1.
What is the InChIKey of 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde?
The InChIKey is QFIDUPNRMIWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O2S2/c1-18-25(15-28(32-18)21-7-4-3-5-8-21)23-9-6-10-24(23)26-16-29(33-19(26)2)22-13-11-20(12-14-22)27(31)17-30/h3-5,7-8,11-13,15-17,22H,6,9-10,14H2,1-2H3.
What are the key properties of 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde?
2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde has a molecular weight of 470.66 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170382229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).