4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C33H32N2O3S — CID 142981121

IUPAC4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2cc3ccccc3s2)N2C3C4C(c5cccc([N+](=O)[O-])c5)C432)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C33H32N2O3S/c1-31(2,3)22-15-20(16-23(29(22)36)32(4,5)6)28(25-17-18-10-7-8-13-24(18)39-25)34-30-27-26(33(27,30)34)19-11-9-12-21(14-19)35(37)38/h7-17,26-27,30H,1-6H3
InChIKeyRUDCSGSVGDYZSH-UHFFFAOYSA-N
MW536.70 g/mol
LogP7.90
Rot. Bonds4

About 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 142981121) has the molecular formula C33H32N2O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID142981121
Molecular FormulaC33H32N2O3S
Molecular Weight536.70 g/mol
Exact Mass536.21
IUPAC Name4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2cc3ccccc3s2)N2C3C4C(c5cccc([N+](=O)[O-])c5)C432)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C33H32N2O3S/c1-31(2,3)22-15-20(16-23(29(22)36)32(4,5)6)28(25-17-18-10-7-8-13-24(18)39-25)34-30-27-26(33(27,30)34)19-11-9-12-21(14-19)35(37)38/h7-17,26-27,30H,1-6H3
InChIKeyRUDCSGSVGDYZSH-UHFFFAOYSA-N
XLogP7.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 142981121) is 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(c2cc3ccccc3s2)N2C3C4C(c5cccc([N+](=O)[O-])c5)C432)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is RUDCSGSVGDYZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O3S/c1-31(2,3)22-15-20(16-23(29(22)36)32(4,5)6)28(25-17-18-10-7-8-13-24(18)39-25)34-30-27-26(33(27,30)34)19-11-9-12-21(14-19)35(37)38/h7-17,26-27,30H,1-6H3.
What are the key properties of 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 536.70 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzothiophen-2-yl-[5-(3-nitrophenyl)-2-azatricyclo[2.1.0.01,3]pentan-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142981121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).