2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide

C31H39N5O2S2 — CID 144949059

About 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide

2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide (PubChem CID 144949059) has the molecular formula C31H39N5O2S2 and a molecular weight of 577.82 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
• PubChem CID: 144949059
• Molecular Formula: C31H39N5O2S2
• Molecular Weight: 577.82 g/mol
• Exact Mass: 577.25
• IUPAC Name: 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
• SMILES: CC(C)(C)S(C)(C)OC1CC=C(c2nc3ccc(C(=O)NCCCc4ncc[nH]4)cc3nc2-c2cccs2)CC1
• InChI: InChI=1S/C31H39N5O2S2/c1-31(2,3)40(4,5)38-23-13-10-21(11-14-23)28-29(26-8-7-19-39-26)36-25-20-22(12-15-24(25)35-28)30(37)34-16-6-9-27-32-17-18-33-27/h7-8,10,12,15,17-20,23H,6,9,11,13-14,16H2,1-5H3,(H,32,33)(H,34,37)
• InChIKey: LBIWSHACJCTZCK-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.82
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?

The IUPAC name of 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide (CID 144949059) is 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide.

What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?

The canonical SMILES for 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide is CC(C)(C)S(C)(C)OC1CC=C(c2nc3ccc(C(=O)NCCCc4ncc[nH]4)cc3nc2-c2cccs2)CC1.

What is the InChIKey of 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?

The InChIKey is LBIWSHACJCTZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2S2/c1-31(2,3)40(4,5)38-23-13-10-21(11-14-23)28-29(26-8-7-19-39-26)36-25-20-22(12-15-24(25)35-28)30(37)34-16-6-9-27-32-17-18-33-27/h7-8,10,12,15,17-20,23H,6,9,11,13-14,16H2,1-5H3,(H,32,33)(H,34,37).

What are the key properties of 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide?

2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide has a molecular weight of 577.82 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide is sourced from PubChem (CID 144949059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).