2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile

C26H27NOS2 — CID 57360705

IUPAC2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
SMILESCCOC=C(C#N)C1=C(Sc2ccccc2)CC(Sc2ccccc2)=C1C(C)(C)C
InChIInChI=1S/C26H27NOS2/c1-5-28-18-19(17-27)24-22(29-20-12-8-6-9-13-20)16-23(25(24)26(2,3)4)30-21-14-10-7-11-15-21/h6-15,18H,5,16H2,1-4H3
InChIKeyTXXGSWFODBDFDL-UHFFFAOYSA-N
MW433.64 g/mol
LogP7.97
Rot. Bonds7

About 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile

2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile (PubChem CID 57360705) has the molecular formula C26H27NOS2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile.

Molecular Properties

Compound Name2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
PubChem CID57360705
Molecular FormulaC26H27NOS2
Molecular Weight433.64 g/mol
Exact Mass433.15
IUPAC Name2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
SMILESCCOC=C(C#N)C1=C(Sc2ccccc2)CC(Sc2ccccc2)=C1C(C)(C)C
InChIInChI=1S/C26H27NOS2/c1-5-28-18-19(17-27)24-22(29-20-12-8-6-9-13-20)16-23(25(24)26(2,3)4)30-21-14-10-7-11-15-21/h6-15,18H,5,16H2,1-4H3
InChIKeyTXXGSWFODBDFDL-UHFFFAOYSA-N
XLogP7.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4Z)-2-[(E)-3-ethoxy-1-hydroxy-2-phenylsulfanylprop-2-enyl]-6,6-dimethyl-4-phenylsulfanylhepta-2,4-dienenitrile
CID 10939342
(2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile
CID 10983264
(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile
CID 11123247
(Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
CID 11826201

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile?
The IUPAC name of 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile (CID 57360705) is 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile.
What is the SMILES notation for 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile?
The canonical SMILES for 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile is CCOC=C(C#N)C1=C(Sc2ccccc2)CC(Sc2ccccc2)=C1C(C)(C)C.
What is the InChIKey of 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile?
The InChIKey is TXXGSWFODBDFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NOS2/c1-5-28-18-19(17-27)24-22(29-20-12-8-6-9-13-20)16-23(25(24)26(2,3)4)30-21-14-10-7-11-15-21/h6-15,18H,5,16H2,1-4H3.
What are the key properties of 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile?
2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile has a molecular weight of 433.64 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile is sourced from PubChem (CID 57360705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).