4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C33H35Cl2NOS — CID 142980809

IUPAC4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2scc3ccccc23)N2CC2CCc2c(Cl)cccc2Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C33H35Cl2NOS/c1-32(2,3)25-16-21(17-26(30(25)37)33(4,5)6)29(31-23-11-8-7-10-20(23)19-38-31)36-18-22(36)14-15-24-27(34)12-9-13-28(24)35/h7-13,16-17,19,22H,14-15,18H2,1-6H3
InChIKeyARWAJRJBNWJTBH-UHFFFAOYSA-N
MW564.62 g/mol
LogP9.76
Rot. Bonds5

About 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 142980809) has the molecular formula C33H35Cl2NOS and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID142980809
Molecular FormulaC33H35Cl2NOS
Molecular Weight564.62 g/mol
Exact Mass563.18
IUPAC Name4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2scc3ccccc23)N2CC2CCc2c(Cl)cccc2Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C33H35Cl2NOS/c1-32(2,3)25-16-21(17-26(30(25)37)33(4,5)6)29(31-23-11-8-7-10-20(23)19-38-31)36-18-22(36)14-15-24-27(34)12-9-13-28(24)35/h7-13,16-17,19,22H,14-15,18H2,1-6H3
InChIKeyARWAJRJBNWJTBH-UHFFFAOYSA-N
XLogP9.76
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 142980809) is 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(c2scc3ccccc23)N2CC2CCc2c(Cl)cccc2Cl)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is ARWAJRJBNWJTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2NOS/c1-32(2,3)25-16-21(17-26(30(25)37)33(4,5)6)29(31-23-11-8-7-10-20(23)19-38-31)36-18-22(36)14-15-24-27(34)12-9-13-28(24)35/h7-13,16-17,19,22H,14-15,18H2,1-6H3.
What are the key properties of 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 564.62 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142980809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).